3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole

C9H12BrN3 — CID 167915422

IUPAC3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole
SMILESBrc1ncn(CC2C=CCCC2)n1
InChIInChI=1S/C9H12BrN3/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h2,4,7-8H,1,3,5-6H2
InChIKeyAIORLZNGCAMOHM-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.40
Rot. Bonds2

About 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole

3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole (PubChem CID 167915422) has the molecular formula C9H12BrN3 and a molecular weight of 242.12 g/mol. Its IUPAC name is 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole
PubChem CID167915422
Molecular FormulaC9H12BrN3
Molecular Weight242.12 g/mol
Exact Mass241.02
IUPAC Name3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole
SMILESBrc1ncn(CC2C=CCCC2)n1
InChIInChI=1S/C9H12BrN3/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h2,4,7-8H,1,3,5-6H2
InChIKeyAIORLZNGCAMOHM-UHFFFAOYSA-N
XLogP2.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-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-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole (CID 167915422) is 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole is Brc1ncn(CC2C=CCCC2)n1.
What is the InChIKey of 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole?
The InChIKey is AIORLZNGCAMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole?
3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole has a molecular weight of 242.12 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(cyclohex-2-en-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 167915422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).