EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1N1RL0G53P
EPA CompTox	DTXSID30218434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1N1RL0G53P

EPA CompTox

DTXSID30218434


InChI Key	FBZHCUQUPMUOCR-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C2=NN(C)C(=O)N=C2c3ccc(cc3)N(C)C
InChI	InChI=1S/C20H23N5O/c1-23(2)16-10-6-14(7-11-16)18-19(22-25(5)20(26)21-18)15-8-12-17(13-9-15)24(3)4/h6-13H,1-5H3

InChI Key

FBZHCUQUPMUOCR-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C2=NN(C)C(=O)N=C2c3ccc(cc3)N(C)C

InChI

InChI=1S/C20H23N5O/c1-23(2)16-10-6-14(7-11-16)18-19(22-25(5)20(26)21-18)15-8-12-17(13-9-15)24(3)4/h6-13H,1-5H3

Property Name	Value
Molecular Formula	C20H23N5O1
Molecular Weight	349.19
AlogP	2.64
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	54.26
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H23N5O1

Molecular Weight

349.19

AlogP

2.64

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

54.26

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	68289-14-5
NORMAN SUSDAT
FDA SRS	1N1RL0G53P

Resources

Reference

CAS NUMBER

68289-14-5

NORMAN SUSDAT

FDA SRS

1N1RL0G53P

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, 3 November 2025

METRAZIFONE

Structure

Physicochemical Descriptors

Cross References