2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

C13H13ClFN5 — CID 80686060

IUPAC2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnc(CCn2c(CCl)nc3c(F)cccc32)n1
InChIInChI=1S/C13H13ClFN5/c1-19-8-16-11(18-19)5-6-20-10-4-2-3-9(15)13(10)17-12(20)7-14/h2-4,8H,5-7H2,1H3
InChIKeyKQNFDQRTGQEFDE-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.29
Rot. Bonds4

About 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 80686060) has the molecular formula C13H13ClFN5 and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID80686060
Molecular FormulaC13H13ClFN5
Molecular Weight293.73 g/mol
Exact Mass293.08
IUPAC Name2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnc(CCn2c(CCl)nc3c(F)cccc32)n1
InChIInChI=1S/C13H13ClFN5/c1-19-8-16-11(18-19)5-6-20-10-4-2-3-9(15)13(10)17-12(20)7-14/h2-4,8H,5-7H2,1H3
InChIKeyKQNFDQRTGQEFDE-UHFFFAOYSA-N
XLogP2.29
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole 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 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 80686060) is 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is Cn1cnc(CCn2c(CCl)nc3c(F)cccc32)n1.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is KQNFDQRTGQEFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5/c1-19-8-16-11(18-19)5-6-20-10-4-2-3-9(15)13(10)17-12(20)7-14/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 293.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 80686060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).