EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B9GXP6BS3Y
EPA CompTox	DTXSID80186770

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B9GXP6BS3Y

EPA CompTox

DTXSID80186770


InChI Key	SFXBTXYONCDQJY-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)NC2=NNC(=N2)N
InChI	InChI=1S/C8H9N5/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)

InChI Key

SFXBTXYONCDQJY-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)NC2=NNC(=N2)N

InChI

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

Property Name	Value
Molecular Formula	C8H9N5
Molecular Weight	175.09
AlogP	0.38
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	83.58
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H9N5

Molecular Weight

175.09

AlogP

0.38

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

83.58

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3310-68-7
NORMAN SUSDAT
FDA SRS	B9GXP6BS3Y
PubChem	76819
ChemSpider	69275.0

Resources

Reference

CAS NUMBER

3310-68-7

NORMAN SUSDAT

FDA SRS

B9GXP6BS3Y

PubChem

76819

ChemSpider

69275.0

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

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

Structure

Physicochemical Descriptors

Cross References