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

C12H11BrClN5 — CID 62117759

IUPAC5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C12H11BrClN5/c1-18-7-15-17-12(18)6-19-10-3-2-8(13)4-9(10)16-11(19)5-14/h2-4,7H,5-6H2,1H3
InChIKeyXPKIINXKSLQNHG-UHFFFAOYSA-N
MW340.61 g/mol
LogP2.71
Rot. Bonds3

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

5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 62117759) has the molecular formula C12H11BrClN5 and a molecular weight of 340.61 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID62117759
Molecular FormulaC12H11BrClN5
Molecular Weight340.61 g/mol
Exact Mass338.99
IUPAC Name5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C12H11BrClN5/c1-18-7-15-17-12(18)6-19-10-3-2-8(13)4-9(10)16-11(19)5-14/h2-4,7H,5-6H2,1H3
InChIKeyXPKIINXKSLQNHG-UHFFFAOYSA-N
XLogP2.71
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.61
LogP ≤ 52.71
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-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine
CID 62117929
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 63330507
6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 116739016
5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295484
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106303117
5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115991031
5-bromo-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 63330148
2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 55135622
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 43660318
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
5-bromo-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 115326558

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 62117759) is 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is Cn1cnnc1Cn1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is XPKIINXKSLQNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN5/c1-18-7-15-17-12(18)6-19-10-3-2-8(13)4-9(10)16-11(19)5-14/h2-4,7H,5-6H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 340.61 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 62117759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).