4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C18H16ClIN4O — CID 55686577

IUPAC4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)cc1I
InChIInChI=1S/C18H16ClIN4O/c1-12(13-3-6-15(7-4-13)24-11-21-10-22-24)23(2)18(25)16-8-5-14(19)9-17(16)20/h3-12H,1-2H3
InChIKeyFCFHJEOCEUANMT-UHFFFAOYSA-N
MW466.71 g/mol
LogP4.36
Rot. Bonds4

About 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 55686577) has the molecular formula C18H16ClIN4O and a molecular weight of 466.71 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID55686577
Molecular FormulaC18H16ClIN4O
Molecular Weight466.71 g/mol
Exact Mass466.01
IUPAC Name4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)cc1I
InChIInChI=1S/C18H16ClIN4O/c1-12(13-3-6-15(7-4-13)24-11-21-10-22-24)23(2)18(25)16-8-5-14(19)9-17(16)20/h3-12H,1-2H3
InChIKeyFCFHJEOCEUANMT-UHFFFAOYSA-N
XLogP4.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
1-(3-chlorophenyl)-N,5-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazole-4-carboxamide
CID 42953600
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 33184360
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
2-(4-chlorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 24515799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 55686577) is 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)cc1I.
What is the InChIKey of 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is FCFHJEOCEUANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN4O/c1-12(13-3-6-15(7-4-13)24-11-21-10-22-24)23(2)18(25)16-8-5-14(19)9-17(16)20/h3-12H,1-2H3.
What are the key properties of 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 466.71 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 55686577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).