EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20193342

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20193342


InChI Key	RUGYNGIMTAFTLP-UHFFFAOYSA-N
Smiles	Cc1cc(C)n(n1)-c1nc2ccccc2[nH]1
InChI	InChI=1S/C12H12N4/c1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12/h3-7H,1-2H3,(H,13,14)

InChI Key

RUGYNGIMTAFTLP-UHFFFAOYSA-N

Smiles

Cc1cc(C)n(n1)-c1nc2ccccc2[nH]1

InChI

InChI=1S/C12H12N4/c1-8-7-9(2)16(15-8)12-13-10-5-3-4-6-11(10)14-12/h3-7H,1-2H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H12N4
Molecular Weight	212.11
AlogP	2.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.5
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H12N4

Molecular Weight

212.11

AlogP

2.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.5

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	40341-04-6
NORMAN SUSDAT
PubChem	38441
ChemSpider	35229.0

Resources

Reference

CAS NUMBER

40341-04-6

NORMAN SUSDAT

PubChem

38441

ChemSpider

35229.0

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-BENZIMIDAZOLYL-3,5-DIMETHYLPYRAZOLE

Structure

Physicochemical Descriptors

Cross References