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

C13H13BrClN5 — CID 106303117

IUPAC6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCCn1cnnc1Cn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H13BrClN5/c1-2-19-8-16-18-13(19)7-20-11-5-9(14)3-4-10(11)17-12(20)6-15/h3-5,8H,2,6-7H2,1H3
InChIKeyWXTGOSZWPWXILG-UHFFFAOYSA-N
MW354.64 g/mol
LogP3.20
Rot. Bonds4

About 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole

6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 106303117) has the molecular formula C13H13BrClN5 and a molecular weight of 354.64 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID106303117
Molecular FormulaC13H13BrClN5
Molecular Weight354.64 g/mol
Exact Mass353.00
IUPAC Name6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCCn1cnnc1Cn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H13BrClN5/c1-2-19-8-16-18-13(19)7-20-11-5-9(14)3-4-10(11)17-12(20)6-15/h3-5,8H,2,6-7H2,1H3
InChIKeyWXTGOSZWPWXILG-UHFFFAOYSA-N
XLogP3.20
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.64
LogP ≤ 53.20
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-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 106303000
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106302994
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
6-bromo-2-(chloromethyl)-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 65346157
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
CID 65346716
6-bromo-2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 65346287
6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 106303086
2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346277
6-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 65344878
6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 106036776
6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole
CID 113479176

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 106303117) is 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole is CCn1cnnc1Cn1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is WXTGOSZWPWXILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN5/c1-2-19-8-16-18-13(19)7-20-11-5-9(14)3-4-10(11)17-12(20)6-15/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 354.64 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 106303117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).