3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole

C14H14ClIN4O — CID 106420145

IUPAC3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CCn2c(C(C)Cl)nc3cc(I)ccc32)no1
InChIInChI=1S/C14H14ClIN4O/c1-8(15)14-18-11-7-10(16)3-4-12(11)20(14)6-5-13-17-9(2)21-19-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJCVFBZKMGOALHL-UHFFFAOYSA-N
MW416.65 g/mol
LogP3.87
Rot. Bonds4

About 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole

3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106420145) has the molecular formula C14H14ClIN4O and a molecular weight of 416.65 g/mol. Its IUPAC name is 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106420145
Molecular FormulaC14H14ClIN4O
Molecular Weight416.65 g/mol
Exact Mass415.99
IUPAC Name3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CCn2c(C(C)Cl)nc3cc(I)ccc32)no1
InChIInChI=1S/C14H14ClIN4O/c1-8(15)14-18-11-7-10(16)3-4-12(11)20(14)6-5-13-17-9(2)21-19-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJCVFBZKMGOALHL-UHFFFAOYSA-N
XLogP3.87
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole (CID 106420145) is 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CCn2c(C(C)Cl)nc3cc(I)ccc32)no1.
What is the InChIKey of 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is JCVFBZKMGOALHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN4O/c1-8(15)14-18-11-7-10(16)3-4-12(11)20(14)6-5-13-17-9(2)21-19-13/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole?
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 416.65 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106420145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).