EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8WTL6TNM1R
EPA CompTox	DTXSID60225656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8WTL6TNM1R

EPA CompTox

DTXSID60225656


InChI Key	HYYBYDAYENEBIE-UHFFFAOYSA-N
Smiles	CCCCCCCSc1ncn[nH]1
InChI	InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-13-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12)

InChI Key

HYYBYDAYENEBIE-UHFFFAOYSA-N

Smiles

CCCCCCCSc1ncn[nH]1

InChI

InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-13-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C9H17N3S1
Molecular Weight	199.11
AlogP	2.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	41.57
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H17N3S1

Molecular Weight

199.11

AlogP

2.87

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

41.57

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	74682-50-1
NORMAN SUSDAT
FDA SRS	8WTL6TNM1R
PubChem	2818234
ChemSpider	2096502.0

Resources

Reference

CAS NUMBER

74682-50-1

NORMAN SUSDAT

FDA SRS

8WTL6TNM1R

PubChem

2818234

ChemSpider

2096502.0

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

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

Structure

Physicochemical Descriptors

Cross References