EcoDrugPlus


Synonyms	HL271
Status
Molecule Category	Free-form
UNII	4G3BUV6ZSK
EPA CompTox	DTXSID501336867

Synonyms

HL271

Status

Molecule Category

Free-form

UNII

4G3BUV6ZSK

EPA CompTox

DTXSID501336867


InChI Key	NGFUHJWVBKTNOE-UHFFFAOYSA-N
Smiles	N=C(NC(=N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChI	InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)

InChI Key

NGFUHJWVBKTNOE-UHFFFAOYSA-N

Smiles

N=C(NC(=N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1

InChI

InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)

Property Name	Value
Molecular Formula	C13H16F3N5O
Molecular Weight	315.3
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	84.23
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H16F3N5O

Molecular Weight

315.3

AlogP

2.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

84.23

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1422365-93-2
ChEMBL	CHEMBL4650733
FDA SRS	4G3BUV6ZSK

Resources

Reference

CAS NUMBER

1422365-93-2

ChEMBL

CHEMBL4650733

FDA SRS

4G3BUV6ZSK

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026

IM-156 FREE BASE

Structure

Physicochemical Descriptors

Cross References