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

C13H13ClIN5 — CID 80686278

IUPAC2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnc(CCn2c(CCl)nc3cc(I)ccc32)n1
InChIInChI=1S/C13H13ClIN5/c1-19-8-16-12(18-19)4-5-20-11-3-2-9(15)6-10(11)17-13(20)7-14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyYPHUQHZPLVYXOX-UHFFFAOYSA-N
MW401.64 g/mol
LogP2.75
Rot. Bonds4

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

2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 80686278) has the molecular formula C13H13ClIN5 and a molecular weight of 401.64 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID80686278
Molecular FormulaC13H13ClIN5
Molecular Weight401.64 g/mol
Exact Mass400.99
IUPAC Name2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnc(CCn2c(CCl)nc3cc(I)ccc32)n1
InChIInChI=1S/C13H13ClIN5/c1-19-8-16-12(18-19)4-5-20-11-3-2-9(15)6-10(11)17-13(20)7-14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyYPHUQHZPLVYXOX-UHFFFAOYSA-N
XLogP2.75
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 52.75
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

1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-propylbenzimidazol-5-amine
CID 80690550
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
CID 106037680
2-(chloromethyl)-1-[2-(2-fluorophenyl)ethyl]-5-iodobenzimidazole
CID 66080622
2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686060
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 80686278) is 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is Cn1cnc(CCn2c(CCl)nc3cc(I)ccc32)n1.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is YPHUQHZPLVYXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN5/c1-19-8-16-12(18-19)4-5-20-11-3-2-9(15)6-10(11)17-13(20)7-14/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 401.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 80686278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).