N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide

C9H7IN4O — CID 604403

IUPACN-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccccc1I)c1ncn[nH]1
InChIInChI=1S/C9H7IN4O/c10-6-3-1-2-4-7(6)13-9(15)8-11-5-12-14-8/h1-5H,(H,13,15)(H,11,12,14)
InChIKeyWNLXFLPJOOUVBC-UHFFFAOYSA-N
MW314.09 g/mol
LogP1.66
Rot. Bonds2

About N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide

N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 604403) has the molecular formula C9H7IN4O and a molecular weight of 314.09 g/mol. Its IUPAC name is N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID604403
Molecular FormulaC9H7IN4O
Molecular Weight314.09 g/mol
Exact Mass313.97
IUPAC NameN-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccccc1I)c1ncn[nH]1
InChIInChI=1S/C9H7IN4O/c10-6-3-1-2-4-7(6)13-9(15)8-11-5-12-14-8/h1-5H,(H,13,15)(H,11,12,14)
InChIKeyWNLXFLPJOOUVBC-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-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 755004
N-(2-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 804912
N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 71960344
N-(2-ethylphenyl)-1H-1,2,4-triazole-5-carboxamide;hydrochloride
CID 117071392
N-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 63654524
N-[2-(2-methoxyethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 102907600
N-[2-(2-aminoethylcarbamoyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 107000026
5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652241
N-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 56857585
5-hydroxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652944
3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652950
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675

Frequently Asked Questions

What is the IUPAC name of N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide (CID 604403) is N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccccc1I)c1ncn[nH]1.
What is the InChIKey of N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WNLXFLPJOOUVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN4O/c10-6-3-1-2-4-7(6)13-9(15)8-11-5-12-14-8/h1-5H,(H,13,15)(H,11,12,14).
What are the key properties of N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide?
N-(2-iodophenyl)-1H-1,2,4-triazole-5-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-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 604403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).