1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide

C12H11ClFN5O — CID 79316764

IUPAC1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H11ClFN5O/c13-9-2-1-7(3-10(9)14)16-12(20)11-6-19(18-17-11)8-4-15-5-8/h1-3,6,8,15H,4-5H2,(H,16,20)
InChIKeyMGTLXXDSLJUVQV-UHFFFAOYSA-N
MW295.71 g/mol
LogP1.47
Rot. Bonds3

About 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide

1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide (PubChem CID 79316764) has the molecular formula C12H11ClFN5O and a molecular weight of 295.71 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide
PubChem CID79316764
Molecular FormulaC12H11ClFN5O
Molecular Weight295.71 g/mol
Exact Mass295.06
IUPAC Name1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H11ClFN5O/c13-9-2-1-7(3-10(9)14)16-12(20)11-6-19(18-17-11)8-4-15-5-8/h1-3,6,8,15H,4-5H2,(H,16,20)
InChIKeyMGTLXXDSLJUVQV-UHFFFAOYSA-N
XLogP1.47
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673598
N-(3,4-dichlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75419668
1-(azetidin-3-yl)-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 79316576
1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
CID 79319395
[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone
CID 116590655
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119718961
1-piperidin-4-yl-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide
CID 119707993
1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
CID 79316829
1-(azetidin-3-yl)-N-(6-oxo-1H-pyridazin-3-yl)triazole-4-carboxamide
CID 116786928
1-(azetidin-3-yl)-N-[(1R)-1-(4-chlorophenyl)ethyl]triazole-4-carboxamide
CID 81356647
1-(azetidin-3-yl)-N-[2-(3-fluorophenyl)ethyl]triazole-4-carboxamide
CID 79320078
1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
CID 82756878

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide (CID 79316764) is 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide is O=C(Nc1ccc(Cl)c(F)c1)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide?
The InChIKey is MGTLXXDSLJUVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5O/c13-9-2-1-7(3-10(9)14)16-12(20)11-6-19(18-17-11)8-4-15-5-8/h1-3,6,8,15H,4-5H2,(H,16,20).
What are the key properties of 1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide?
1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide has a molecular weight of 295.71 g/mol, XLogP of 1.47, 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-(4-chloro-3-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 79316764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).