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

C14H16ClN5 — CID 106302994

IUPAC2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCCn1cnnc1Cn1c(CCCl)nc2ccccc21
InChIInChI=1S/C14H16ClN5/c1-2-19-10-16-18-14(19)9-20-12-6-4-3-5-11(12)17-13(20)7-8-15/h3-6,10H,2,7-9H2,1H3
InChIKeyKAKZEQVIRGCJBC-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.48
Rot. Bonds5

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

2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 106302994) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID106302994
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC Name2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCCn1cnnc1Cn1c(CCCl)nc2ccccc21
InChIInChI=1S/C14H16ClN5/c1-2-19-10-16-18-14(19)9-20-12-6-4-3-5-11(12)17-13(20)7-8-15/h3-6,10H,2,7-9H2,1H3
InChIKeyKAKZEQVIRGCJBC-UHFFFAOYSA-N
XLogP2.48
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 55135622
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propylbenzimidazole
CID 116627005
6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106303117
6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 106303086
2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005364
5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106303027
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
1-[(1-ethylimidazol-2-yl)methyl]-2-propylbenzimidazole
CID 116626980
1-[(3-ethylimidazol-4-yl)methyl]-2-propylbenzimidazole
CID 116627018
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
1-benzyl-2-propylbenzimidazole
CID 764560
2-(2-chloroethyl)-1-(thiophen-3-ylmethyl)benzimidazole
CID 63246452

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 106302994) is 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole is CCn1cnnc1Cn1c(CCCl)nc2ccccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is KAKZEQVIRGCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5/c1-2-19-10-16-18-14(19)9-20-12-6-4-3-5-11(12)17-13(20)7-8-15/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 289.77 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 106302994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).