EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EV89LV9G94
EPA CompTox	DTXSID2064153

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EV89LV9G94

EPA CompTox

DTXSID2064153


InChI Key	VITIJXJNRKRDKF-UHFFFAOYSA-N
Smiles	Cc1n[nH]c(=S)n1c1ccccc1
InChI	InChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)

InChI Key

VITIJXJNRKRDKF-UHFFFAOYSA-N

Smiles

Cc1n[nH]c(=S)n1c1ccccc1

InChI

InChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)

Property Name	Value
Molecular Formula	C9H9N3S1
Molecular Weight	191.05
AlogP	1.86
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	30.71
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9N3S1

Molecular Weight

191.05

AlogP

1.86

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

30.71

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6232-82-2
NORMAN SUSDAT
FDA SRS	EV89LV9G94
PubChem	785151
ChemSpider	686597.0

Resources

Reference

CAS NUMBER

6232-82-2

NORMAN SUSDAT

FDA SRS

EV89LV9G94

PubChem

785151

ChemSpider

686597.0

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

3H-1,2,4-TRIAZOLE-3-THIONE, 2,4-DIHYDRO-5-METHYL-4-PHENYL-

Structure

Physicochemical Descriptors

Cross References