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

C14H15ClIN5 — CID 66082053

IUPAC2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(c1nncn1C)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C14H15ClIN5/c1-9(14-19-17-8-20(14)2)21-12-4-3-10(16)7-11(12)18-13(21)5-6-15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyAYDIDVUDPCGSBV-UHFFFAOYSA-N
MW415.67 g/mol
LogP3.16
Rot. Bonds4

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

2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 66082053) has the molecular formula C14H15ClIN5 and a molecular weight of 415.67 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID66082053
Molecular FormulaC14H15ClIN5
Molecular Weight415.67 g/mol
Exact Mass415.01
IUPAC Name2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(c1nncn1C)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C14H15ClIN5/c1-9(14-19-17-8-20(14)2)21-12-4-3-10(16)7-11(12)18-13(21)5-6-15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyAYDIDVUDPCGSBV-UHFFFAOYSA-N
XLogP3.16
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 53.16
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

5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 62119224
2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole
CID 66080837
7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 62117573
2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
CID 66082234
2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole
CID 66081841
2-(2-chloroethyl)-1-(1-phenylethyl)benzimidazole
CID 43666303
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
CID 66082460
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844
5-chloro-2-(2-chloroethyl)-1-(3-methylbutan-2-yl)benzimidazole
CID 43666604
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide
CID 66080655

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 66082053) is 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is CC(c1nncn1C)n1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is AYDIDVUDPCGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN5/c1-9(14-19-17-8-20(14)2)21-12-4-3-10(16)7-11(12)18-13(21)5-6-15/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 415.67 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 66082053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).