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

C12H10BrClFN5 — CID 116739016

IUPAC6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H10BrClFN5/c1-19-6-16-18-12(19)5-20-10-2-7(13)8(15)3-9(10)17-11(20)4-14/h2-3,6H,4-5H2,1H3
InChIKeyWKOFOTOFBCLRQN-UHFFFAOYSA-N
MW358.60 g/mol
LogP2.85
Rot. Bonds3

About 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole

6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 116739016) has the molecular formula C12H10BrClFN5 and a molecular weight of 358.60 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID116739016
Molecular FormulaC12H10BrClFN5
Molecular Weight358.60 g/mol
Exact Mass356.98
IUPAC Name6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H10BrClFN5/c1-19-6-16-18-12(19)5-20-10-2-7(13)8(15)3-9(10)17-11(20)4-14/h2-3,6H,4-5H2,1H3
InChIKeyWKOFOTOFBCLRQN-UHFFFAOYSA-N
XLogP2.85
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.60
LogP ≤ 52.85
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-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
CID 116739118
6-bromo-2-(chloromethyl)-5-fluoro-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105831
2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 106303000
2-[[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375785
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
5-[2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420407
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738667
1-[[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105419419
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole
CID 116739317

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 116739016) is 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is Cn1cnnc1Cn1c(CCl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is WKOFOTOFBCLRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN5/c1-19-6-16-18-12(19)5-20-10-2-7(13)8(15)3-9(10)17-11(20)4-14/h2-3,6H,4-5H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 358.60 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 116739016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).