3-chloro-5-cyclohexyl-1H-1,2,4-triazole

C8H12ClN3 — CID 52897319

IUPAC3-chloro-5-cyclohexyl-1H-1,2,4-triazole
SMILESClc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C8H12ClN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11,12)
InChIKeyRCKMPTBYTKIOLY-UHFFFAOYSA-N
MW185.66 g/mol
LogP2.51
Rot. Bonds1

About 3-chloro-5-cyclohexyl-1H-1,2,4-triazole

3-chloro-5-cyclohexyl-1H-1,2,4-triazole (PubChem CID 52897319) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 3-chloro-5-cyclohexyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclohexyl-1H-1,2,4-triazole
PubChem CID52897319
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name3-chloro-5-cyclohexyl-1H-1,2,4-triazole
SMILESClc1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C8H12ClN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11,12)
InChIKeyRCKMPTBYTKIOLY-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-5-cyclohexyl-1H-1,2,4-triazole 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 3-chloro-5-cyclohexyl-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclohexyl-1H-1,2,4-triazole (CID 52897319) is 3-chloro-5-cyclohexyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclohexyl-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclohexyl-1H-1,2,4-triazole is Clc1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of 3-chloro-5-cyclohexyl-1H-1,2,4-triazole?
The InChIKey is RCKMPTBYTKIOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11,12).
What are the key properties of 3-chloro-5-cyclohexyl-1H-1,2,4-triazole?
3-chloro-5-cyclohexyl-1H-1,2,4-triazole has a molecular weight of 185.66 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclohexyl-1H-1,2,4-triazole is sourced from PubChem (CID 52897319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).