EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00194655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00194655


InChI Key	XWUFRDJEUOAMNW-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)n1cncn1
InChI	InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3

InChI Key

XWUFRDJEUOAMNW-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)n1cncn1

InChI

InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3

Property Name	Value
Molecular Formula	C7H11N3O2
Molecular Weight	169.09
AlogP	1.06
Hydrogen Bond Acceptor	5.0
Polar Surface Area	57.01
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H11N3O2

Molecular Weight

169.09

AlogP

1.06

Hydrogen Bond Acceptor

5.0

Polar Surface Area

57.01

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	41864-24-8
NORMAN SUSDAT
PubChem	3716936
ChemSpider	2948027.0

Resources

Reference

CAS NUMBER

41864-24-8

NORMAN SUSDAT

PubChem

3716936

ChemSpider

2948027.0

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-TERT-BUTYL 1H-1,2,4-TRIAZOLE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References