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

C9H6I2N4O — CID 71960344

IUPACN-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(I)cc1I)c1ncn[nH]1
InChIInChI=1S/C9H6I2N4O/c10-5-1-2-7(6(11)3-5)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,12,13,15)
InChIKeyAEXODGFCTNKCMN-UHFFFAOYSA-N
MW439.98 g/mol
LogP2.27
Rot. Bonds2

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

N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71960344) has the molecular formula C9H6I2N4O and a molecular weight of 439.98 g/mol. Its IUPAC name is N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID71960344
Molecular FormulaC9H6I2N4O
Molecular Weight439.98 g/mol
Exact Mass439.86
IUPAC NameN-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(I)cc1I)c1ncn[nH]1
InChIInChI=1S/C9H6I2N4O/c10-5-1-2-7(6(11)3-5)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,12,13,15)
InChIKeyAEXODGFCTNKCMN-UHFFFAOYSA-N
XLogP2.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 52.27
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

5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652241
N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 604403
5-hydroxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652944
N-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 755004
3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652950
N-(2-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 804912
N-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 23908681
N-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 779758
N-(2-ethylphenyl)-1H-1,2,4-triazole-5-carboxamide;hydrochloride
CID 117071392
N-(2-hydroxy-5-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 103894307
N-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 56857585
N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 107642769

Frequently Asked Questions

What is the IUPAC name of N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide (CID 71960344) is N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccc(I)cc1I)c1ncn[nH]1.
What is the InChIKey of N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is AEXODGFCTNKCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2N4O/c10-5-1-2-7(6(11)3-5)14-9(16)8-12-4-13-15-8/h1-4H,(H,14,16)(H,12,13,15).
What are the key properties of N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide?
N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 439.98 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-diiodophenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71960344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).