EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PFG8W7G8XG
EPA CompTox	DTXSID60189305

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PFG8W7G8XG

EPA CompTox

DTXSID60189305


InChI Key	PQFBWTHPDGFZBD-UHFFFAOYSA-N
Smiles	S=C1N=C(NN1)C=2OC=CC2
InChI	InChI=1/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)

InChI Key

PQFBWTHPDGFZBD-UHFFFAOYSA-N

Smiles

S=C1N=C(NN1)C=2OC=CC2

InChI

InChI=1/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)

Property Name	Value
Molecular Formula	C6H5N3OS
Molecular Weight	167.02
AlogP	1.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	54.71
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H5N3OS

Molecular Weight

167.02

AlogP

1.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

54.71

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	35771-65-4
NORMAN SUSDAT
FDA SRS	PFG8W7G8XG
PubChem	716904

Resources

Reference

CAS NUMBER

35771-65-4

NORMAN SUSDAT

FDA SRS

PFG8W7G8XG

PubChem

716904

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

5-FURYL-1,2-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

Structure

Physicochemical Descriptors

Cross References