2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

C15H18ClN5 — CID 115553488

IUPAC2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCc1cccc2nc(CCCl)n(CCc3nncn3C)c12
InChIInChI=1S/C15H18ClN5/c1-11-4-3-5-12-15(11)21(13(18-12)6-8-16)9-7-14-19-17-10-20(14)2/h3-5,10H,6-9H2,1-2H3
InChIKeySBCKIXCDBQCGFZ-UHFFFAOYSA-N
MW303.80 g/mol
LogP2.50
Rot. Bonds5

About 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 115553488) has the molecular formula C15H18ClN5 and a molecular weight of 303.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID115553488
Molecular FormulaC15H18ClN5
Molecular Weight303.80 g/mol
Exact Mass303.13
IUPAC Name2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCc1cccc2nc(CCCl)n(CCc3nncn3C)c12
InChIInChI=1S/C15H18ClN5/c1-11-4-3-5-12-15(11)21(13(18-12)6-8-16)9-7-14-19-17-10-20(14)2/h3-5,10H,6-9H2,1-2H3
InChIKeySBCKIXCDBQCGFZ-UHFFFAOYSA-N
XLogP2.50
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-7-methyl-1-[2-(4-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

Related Compounds

2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 55135622
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 63330507
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 115553488) is 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is Cc1cccc2nc(CCCl)n(CCc3nncn3C)c12.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is SBCKIXCDBQCGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5/c1-11-4-3-5-12-15(11)21(13(18-12)6-8-16)9-7-14-19-17-10-20(14)2/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 303.80 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 115553488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).