EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5X59ZR29Q7
EPA CompTox	DTXSID50162384

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5X59ZR29Q7

EPA CompTox

DTXSID50162384


InChI Key	QUFRGNOIJAGRFY-UHFFFAOYSA-N
Smiles	S=c1nn[nH]n1c1c2ccccc2ccc1
InChI	InChI=1S/C11H8N4S/c16-11-12-13-14-15(11)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,14,16)

InChI Key

QUFRGNOIJAGRFY-UHFFFAOYSA-N

Smiles

S=c1nn[nH]n1c1c2ccccc2ccc1

InChI

InChI=1S/C11H8N4S/c16-11-12-13-14-15(11)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,14,16)

Property Name	Value
Molecular Formula	C11H8N4S1
Molecular Weight	228.05
AlogP	2.1
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	43.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H8N4S1

Molecular Weight

228.05

AlogP

2.1

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

43.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	14331-22-7
NORMAN SUSDAT
FDA SRS	5X59ZR29Q7
PubChem	2731701
ChemSpider	2013541.0

Resources

Reference

CAS NUMBER

14331-22-7

NORMAN SUSDAT

FDA SRS

5X59ZR29Q7

PubChem

2731701

ChemSpider

2013541.0

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-NAPHTHYL-5H-TETRAZOLE-5-THIONE

Structure

Physicochemical Descriptors

Cross References