1-benzyl-4-(chloromethyl)triazole

C10H10ClN3 — CID 12905755

IUPAC1-benzyl-4-(chloromethyl)triazole
SMILESClCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H10ClN3/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyVDEJEUQPCJMKBP-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.07
Rot. Bonds3

About 1-benzyl-4-(chloromethyl)triazole

1-benzyl-4-(chloromethyl)triazole (PubChem CID 12905755) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 1-benzyl-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(chloromethyl)triazole
PubChem CID12905755
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name1-benzyl-4-(chloromethyl)triazole
SMILESClCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H10ClN3/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyVDEJEUQPCJMKBP-UHFFFAOYSA-N
XLogP2.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-(chloromethyl)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 1-benzyl-4-(chloromethyl)triazole?
The IUPAC name of 1-benzyl-4-(chloromethyl)triazole (CID 12905755) is 1-benzyl-4-(chloromethyl)triazole.
What is the SMILES notation for 1-benzyl-4-(chloromethyl)triazole?
The canonical SMILES for 1-benzyl-4-(chloromethyl)triazole is ClCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-(chloromethyl)triazole?
The InChIKey is VDEJEUQPCJMKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 1-benzyl-4-(chloromethyl)triazole?
1-benzyl-4-(chloromethyl)triazole has a molecular weight of 207.66 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(chloromethyl)triazole is sourced from PubChem (CID 12905755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).