1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile

C11H13N5 — CID 62951230

IUPAC1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C2CCCCCC2C#N)n1
InChIInChI=1S/C11H13N5/c12-6-9-4-2-1-3-5-10(9)16-8-14-11(7-13)15-16/h8-10H,1-5H2
InChIKeyVJBIWIGCOKHOCT-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.79
Rot. Bonds1

About 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile

1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 62951230) has the molecular formula C11H13N5 and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile
PubChem CID62951230
Molecular FormulaC11H13N5
Molecular Weight215.26 g/mol
Exact Mass215.12
IUPAC Name1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C2CCCCCC2C#N)n1
InChIInChI=1S/C11H13N5/c12-6-9-4-2-1-3-5-10(9)16-8-14-11(7-13)15-16/h8-10H,1-5H2
InChIKeyVJBIWIGCOKHOCT-UHFFFAOYSA-N
XLogP1.79
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile (CID 62951230) is 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(C2CCCCCC2C#N)n1.
What is the InChIKey of 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is VJBIWIGCOKHOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5/c12-6-9-4-2-1-3-5-10(9)16-8-14-11(7-13)15-16/h8-10H,1-5H2.
What are the key properties of 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile?
1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62951230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).