1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide

C12H12IN5O — CID 79316829

IUPAC1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccccc1I)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H12IN5O/c13-9-3-1-2-4-10(9)15-12(19)11-7-18(17-16-11)8-5-14-6-8/h1-4,7-8,14H,5-6H2,(H,15,19)
InChIKeyZKUBHTVZMLRMNU-UHFFFAOYSA-N
MW369.17 g/mol
LogP1.28
Rot. Bonds3

About 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide

1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide (PubChem CID 79316829) has the molecular formula C12H12IN5O and a molecular weight of 369.17 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
PubChem CID79316829
Molecular FormulaC12H12IN5O
Molecular Weight369.17 g/mol
Exact Mass369.01
IUPAC Name1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccccc1I)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H12IN5O/c13-9-3-1-2-4-10(9)15-12(19)11-7-18(17-16-11)8-5-14-6-8/h1-4,7-8,14H,5-6H2,(H,15,19)
InChIKeyZKUBHTVZMLRMNU-UHFFFAOYSA-N
XLogP1.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63282984
1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
CID 82756878
1-(azetidin-3-yl)-N-(6-oxo-1H-pyridazin-3-yl)triazole-4-carboxamide
CID 116786928
1-(azetidin-3-yl)-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 79316576
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
1-(azetidin-3-yl)-N-[4-(dimethylamino)-3-pyridinyl]triazole-4-carboxamide
CID 79319511
1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide
CID 79319018
1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
CID 79319395
N-[2-(ethylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119714079
1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide
CID 79316764
1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide
CID 79319023
N-[2-(tert-butylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119707297

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide?
The IUPAC name of 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide (CID 79316829) is 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide is O=C(Nc1ccccc1I)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide?
The InChIKey is ZKUBHTVZMLRMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5O/c13-9-3-1-2-4-10(9)15-12(19)11-7-18(17-16-11)8-5-14-6-8/h1-4,7-8,14H,5-6H2,(H,15,19).
What are the key properties of 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide?
1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide has a molecular weight of 369.17 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide is sourced from PubChem (CID 79316829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).