EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RUP22XKV3T
EPA CompTox	DTXSID80185182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RUP22XKV3T

EPA CompTox

DTXSID80185182


InChI Key	LXMQMMSGERCRSU-UHFFFAOYSA-N
Smiles	FC(F)(F)C1=CC=CC(=C1)C(C=2C=CC=CC2)(C=3C=CC=CC3)N4N=CN=C4
InChI	InChI=1/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H

InChI Key

LXMQMMSGERCRSU-UHFFFAOYSA-N

Smiles

FC(F)(F)C1=CC=CC(=C1)C(C=2C=CC=CC2)(C=3C=CC=CC3)N4N=CN=C4

InChI

InChI=1/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H

Property Name	Value
Molecular Formula	C22H16F3N3
Molecular Weight	379.13
AlogP	5.14
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	30.71
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H16F3N3

Molecular Weight

379.13

AlogP

5.14

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

30.71

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	31251-03-3
NORMAN SUSDAT
FDA SRS	RUP22XKV3T
PubChem	91600

Resources

Reference

CAS NUMBER

31251-03-3

NORMAN SUSDAT

FDA SRS

RUP22XKV3T

PubChem

91600

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(3-TRIFLUOROMETHYLTRITYL)-1H-1,2,4-TRIAZOLE

Structure

Physicochemical Descriptors

Cross References