EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BDW665EVT3
EPA CompTox	DTXSID70163151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BDW665EVT3

EPA CompTox

DTXSID70163151


InChI Key	QCYJCZJMOAWVPC-UHFFFAOYSA-N
Smiles	Nc1nn(c(N)n1)c1ccccc1
InChI	InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)

InChI Key

QCYJCZJMOAWVPC-UHFFFAOYSA-N

Smiles

Nc1nn(c(N)n1)c1ccccc1

InChI

InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)

Property Name	Value
Molecular Formula	C8H9N5
Molecular Weight	175.09
AlogP	0.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	84.21
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H9N5

Molecular Weight

175.09

AlogP

0.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

84.21

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	14575-59-8
NORMAN SUSDAT
FDA SRS	BDW665EVT3
PubChem	98510
ChemSpider	88965.0

Resources

Reference

CAS NUMBER

14575-59-8

NORMAN SUSDAT

FDA SRS

BDW665EVT3

PubChem

98510

ChemSpider

88965.0

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-PHENYL-1H-1,2,4-TRIAZOLE-3,5-DIAMINE

Structure

Physicochemical Descriptors

Cross References