EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90860993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90860993


InChI Key	RMOGWMIKYWRTKW-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C=C1)CC(N2N=NC=C2)C(O)C(C)(C)C
InChI	InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3

InChI Key

RMOGWMIKYWRTKW-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C=C1)CC(N2N=NC=C2)C(O)C(C)(C)C

InChI

InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3

Property Name	Value
Molecular Formula	C15H20ClN3O
Molecular Weight	293.13
AlogP	3.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	50.94
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H20ClN3O

Molecular Weight

293.13

AlogP

3.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

50.94

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	66346-04-1
NORMAN SUSDAT
PubChem	616765
ChemSpider	536024.0

Resources

Reference

CAS NUMBER

66346-04-1

NORMAN SUSDAT

PubChem

616765

ChemSpider

536024.0

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...

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Last update: Monday, 3 November 2025

1-(4-CHLOROPHENYL)-4,4-DIMETHYL-2-(1H-1,2,4-TRIAZOL-1-YL)-3-PENTANOL

Structure

Physicochemical Descriptors

Cross References