EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	844RB29S8T
EPA CompTox	DTXSID20175704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

844RB29S8T

EPA CompTox

DTXSID20175704


InChI Key	OJTPBFMSYXRIJE-UHFFFAOYSA-N
Smiles	S=c1[nH]n(cn1)c1ccccc1
InChI	InChI=1S/C8H7N3S/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)

InChI Key

OJTPBFMSYXRIJE-UHFFFAOYSA-N

Smiles

S=c1[nH]n(cn1)c1ccccc1

InChI

InChI=1S/C8H7N3S/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)

Property Name	Value
Molecular Formula	C8H7N3S1
Molecular Weight	177.04
AlogP	1.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	30.71
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7N3S1

Molecular Weight

177.04

AlogP

1.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

30.71

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	21434-14-0
NORMAN SUSDAT
FDA SRS	844RB29S8T
PubChem	3034318
ChemSpider	2298800.0

Resources

Reference

CAS NUMBER

21434-14-0

NORMAN SUSDAT

FDA SRS

844RB29S8T

PubChem

3034318

ChemSpider

2298800.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References