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

C13H14ClN5 — CID 55135622

IUPAC2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCCl)nc2ccccc21
InChIInChI=1S/C13H14ClN5/c1-18-9-15-17-13(18)8-19-11-5-3-2-4-10(11)16-12(19)6-7-14/h2-5,9H,6-8H2,1H3
InChIKeyNXKPHDWWFMBQFQ-UHFFFAOYSA-N
MW275.74 g/mol
LogP1.99
Rot. Bonds4

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

2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 55135622) has the molecular formula C13H14ClN5 and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID55135622
Molecular FormulaC13H14ClN5
Molecular Weight275.74 g/mol
Exact Mass275.09
IUPAC Name2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCCl)nc2ccccc21
InChIInChI=1S/C13H14ClN5/c1-18-9-15-17-13(18)8-19-11-5-3-2-4-10(11)16-12(19)6-7-14/h2-5,9H,6-8H2,1H3
InChIKeyNXKPHDWWFMBQFQ-UHFFFAOYSA-N
XLogP1.99
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 51.99
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

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propylbenzimidazole
CID 116627005
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106302994
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 63330507
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005364
2-(2-chloroethyl)-1-(thiophen-3-ylmethyl)benzimidazole
CID 63246452
2-(2-chloroethyl)-1-[2-(4-fluorophenyl)ethyl]benzimidazole
CID 43666246
2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 79779221
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037000

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 55135622) is 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is Cn1cnnc1Cn1c(CCCl)nc2ccccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is NXKPHDWWFMBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5/c1-18-9-15-17-13(18)8-19-11-5-3-2-4-10(11)16-12(19)6-7-14/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 275.74 g/mol, XLogP of 1.99, 4 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-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 55135622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).