EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6WPK17I4HM
EPA CompTox	DTXSID20922210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6WPK17I4HM

EPA CompTox

DTXSID20922210


InChI Key	HIUOATAFAFIXAL-UHFFFAOYSA-N
Smiles	CC(O)CCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2
InChI	InChI=1S/C15H17ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-12,21H,6-7,9H2,1H3

InChI Key

HIUOATAFAFIXAL-UHFFFAOYSA-N

Smiles

CC(O)CCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2

InChI

InChI=1S/C15H17ClN4O/c1-12(21)6-7-15(8-17,9-20-11-18-10-19-20)13-2-4-14(16)5-3-13/h2-5,10-12,21H,6-7,9H2,1H3

Property Name	Value
Molecular Formula	C15H17Cl1N4O1
Molecular Weight	304.11
AlogP	2.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	74.73
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H17Cl1N4O1

Molecular Weight

304.11

AlogP

2.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

74.73

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	116928-93-9
NORMAN SUSDAT
FDA SRS	6WPK17I4HM

Resources

Reference

CAS NUMBER

116928-93-9

NORMAN SUSDAT

FDA SRS

6WPK17I4HM

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

1H-1,2,4-TRIAZOLE-1-PROPANENITRILE, .ALPHA.-(4-CHLOROPHENYL)-.ALPHA.-(3-HYDROXYBUTYL)-

Structure

Physicochemical Descriptors

Cross References