N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

C17H15IN4O — CID 24590803

IUPACN-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1I
InChIInChI=1S/C17H15IN4O/c1-12-2-7-15(8-16(12)18)21-17(23)14-5-3-13(4-6-14)9-22-11-19-10-20-22/h2-8,10-11H,9H2,1H3,(H,21,23)
InChIKeyIXYUTNATPFTRNT-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.49
Rot. Bonds4

About N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 24590803) has the molecular formula C17H15IN4O and a molecular weight of 418.24 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID24590803
Molecular FormulaC17H15IN4O
Molecular Weight418.24 g/mol
Exact Mass418.03
IUPAC NameN-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1I
InChIInChI=1S/C17H15IN4O/c1-12-2-7-15(8-16(12)18)21-17(23)14-5-3-13(4-6-14)9-22-11-19-10-20-22/h2-8,10-11H,9H2,1H3,(H,21,23)
InChIKeyIXYUTNATPFTRNT-UHFFFAOYSA-N
XLogP3.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 42064323
N-[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24648421
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 30873270
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811
4-(tetrazol-1-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 31957653
N-[4-(tetrazol-1-yl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 43038170
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603747
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 43073180
N-(1-methylpyrazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18152748

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 24590803) is N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is IXYUTNATPFTRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O/c1-12-2-7-15(8-16(12)18)21-17(23)14-5-3-13(4-6-14)9-22-11-19-10-20-22/h2-8,10-11H,9H2,1H3,(H,21,23).
What are the key properties of N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 418.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 24590803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).