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

C14H15BrClN5 — CID 63330507

IUPAC5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnnc1CCn1c(CCCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H15BrClN5/c1-20-9-17-19-14(20)5-7-21-12-3-2-10(15)8-11(12)18-13(21)4-6-16/h2-3,8-9H,4-7H2,1H3
InChIKeyYHZPEHYSHBTFGK-UHFFFAOYSA-N
MW368.67 g/mol
LogP2.95
Rot. Bonds5

About 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 63330507) has the molecular formula C14H15BrClN5 and a molecular weight of 368.67 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID63330507
Molecular FormulaC14H15BrClN5
Molecular Weight368.67 g/mol
Exact Mass367.02
IUPAC Name5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnnc1CCn1c(CCCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H15BrClN5/c1-20-9-17-19-14(20)5-7-21-12-3-2-10(15)8-11(12)18-13(21)4-6-16/h2-3,8-9H,4-7H2,1H3
InChIKeyYHZPEHYSHBTFGK-UHFFFAOYSA-N
XLogP2.95
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 52.95
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

5-bromo-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 63330148
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
5-bromo-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 43666409
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 55135622
5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine
CID 62117929
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524
N-[2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667678
5-bromo-2-(2-chloroethyl)-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106897013
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 63330507) is 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is Cn1cnnc1CCn1c(CCCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is YHZPEHYSHBTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN5/c1-20-9-17-19-14(20)5-7-21-12-3-2-10(15)8-11(12)18-13(21)4-6-16/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 368.67 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 63330507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).