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

C13H12ClFIN5 — CID 106303000

IUPAC2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
SMILESCCn1cnnc1Cn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H12ClFIN5/c1-2-20-7-17-19-13(20)6-21-11-3-8(15)9(16)4-10(11)18-12(21)5-14/h3-4,7H,2,5-6H2,1H3
InChIKeyFCCDZVZPOAAAET-UHFFFAOYSA-N
MW419.63 g/mol
LogP3.18
Rot. Bonds4

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

2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole (PubChem CID 106303000) has the molecular formula C13H12ClFIN5 and a molecular weight of 419.63 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
PubChem CID106303000
Molecular FormulaC13H12ClFIN5
Molecular Weight419.63 g/mol
Exact Mass418.98
IUPAC Name2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
SMILESCCn1cnnc1Cn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H12ClFIN5/c1-2-20-7-17-19-13(20)6-21-11-3-8(15)9(16)4-10(11)18-12(21)5-14/h3-4,7H,2,5-6H2,1H3
InChIKeyFCCDZVZPOAAAET-UHFFFAOYSA-N
XLogP3.18
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.63
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106303117
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 115991015
6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 116739016
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
2-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
CID 66095691
2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106302994
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
2-(chloromethyl)-1-cyclobutyl-6-fluoro-5-iodobenzimidazole
CID 66095293

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole (CID 106303000) is 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole is CCn1cnnc1Cn1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole?
The InChIKey is FCCDZVZPOAAAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFIN5/c1-2-20-7-17-19-13(20)6-21-11-3-8(15)9(16)4-10(11)18-12(21)5-14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole?
2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole has a molecular weight of 419.63 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole is sourced from PubChem (CID 106303000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).