N-(3-iodophenyl)-2H-triazole-4-carboxamide

C9H7IN4O — CID 47338141

IUPACN-(3-iodophenyl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1cccc(I)c1)c1cn[nH]n1
InChIInChI=1S/C9H7IN4O/c10-6-2-1-3-7(4-6)12-9(15)8-5-11-14-13-8/h1-5H,(H,12,15)(H,11,13,14)
InChIKeyLNFMXECATLOCKW-UHFFFAOYSA-N
MW314.09 g/mol
LogP1.66
Rot. Bonds2

About N-(3-iodophenyl)-2H-triazole-4-carboxamide

N-(3-iodophenyl)-2H-triazole-4-carboxamide (PubChem CID 47338141) has the molecular formula C9H7IN4O and a molecular weight of 314.09 g/mol. Its IUPAC name is N-(3-iodophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-2H-triazole-4-carboxamide
PubChem CID47338141
Molecular FormulaC9H7IN4O
Molecular Weight314.09 g/mol
Exact Mass313.97
IUPAC NameN-(3-iodophenyl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1cccc(I)c1)c1cn[nH]n1
InChIInChI=1S/C9H7IN4O/c10-6-2-1-3-7(4-6)12-9(15)8-5-11-14-13-8/h1-5H,(H,12,15)(H,11,13,14)
InChIKeyLNFMXECATLOCKW-UHFFFAOYSA-N
XLogP1.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)phenyl]-2H-triazole-4-carboxamide
CID 63283245
N-(3-methylsulfonylphenyl)-2H-triazole-4-carboxamide
CID 47338227
N-[3-(sulfamoylamino)phenyl]-2H-triazole-4-carboxamide
CID 113226196
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554
N-[3-[methyl(propan-2-yl)amino]phenyl]-2H-triazole-4-carboxamide
CID 56785425
N-(3,4-dimethylphenyl)-2H-triazole-4-carboxamide
CID 47334767
6-chloro-N-(3-iodophenyl)pyrazine-2-carboxamide
CID 103336801
N-[3-(tetrazol-1-yl)phenyl]-2H-triazole-4-carboxamide
CID 47367692
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide
CID 164648639
6-chloro-N-(3-iodophenyl)pyridine-2-carboxamide
CID 55052347
N-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 47338086
5-hydrazinyl-N-(3-iodophenyl)pyridine-2-carboxamide
CID 104642534

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3-iodophenyl)-2H-triazole-4-carboxamide (CID 47338141) is N-(3-iodophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3-iodophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3-iodophenyl)-2H-triazole-4-carboxamide is O=C(Nc1cccc(I)c1)c1cn[nH]n1.
What is the InChIKey of N-(3-iodophenyl)-2H-triazole-4-carboxamide?
The InChIKey is LNFMXECATLOCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN4O/c10-6-2-1-3-7(4-6)12-9(15)8-5-11-14-13-8/h1-5H,(H,12,15)(H,11,13,14).
What are the key properties of N-(3-iodophenyl)-2H-triazole-4-carboxamide?
N-(3-iodophenyl)-2H-triazole-4-carboxamide has a molecular weight of 314.09 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 47338141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).