1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide

C12H10Cl3N5O — CID 79319395

IUPAC1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H10Cl3N5O/c13-6-1-8(14)11(9(15)2-6)17-12(21)10-5-20(19-18-10)7-3-16-4-7/h1-2,5,7,16H,3-4H2,(H,17,21)
InChIKeyNWENDHGFBMWYOQ-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.63
Rot. Bonds3

About 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide

1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide (PubChem CID 79319395) has the molecular formula C12H10Cl3N5O and a molecular weight of 346.61 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
PubChem CID79319395
Molecular FormulaC12H10Cl3N5O
Molecular Weight346.61 g/mol
Exact Mass345.00
IUPAC Name1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H10Cl3N5O/c13-6-1-8(14)11(9(15)2-6)17-12(21)10-5-20(19-18-10)7-3-16-4-7/h1-2,5,7,16H,3-4H2,(H,17,21)
InChIKeyNWENDHGFBMWYOQ-UHFFFAOYSA-N
XLogP2.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide
CID 79316764
[1-(azetidin-3-yl)triazol-4-yl]-(2,5-dichlorophenyl)methanone
CID 116590655
1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
CID 79316829
1-(azetidin-3-yl)-N-cyclopropylsulfonyltriazole-4-carboxamide
CID 103308251
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
1-(azetidin-3-yl)-N-[(1R)-1-(4-chlorophenyl)ethyl]triazole-4-carboxamide
CID 81356647
1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
CID 82756878
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
1-(azetidin-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)triazole-4-carboxamide
CID 79362782
1-(azetidin-3-yl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)triazole-4-carboxamide
CID 79326136
1-(azetidin-3-yl)-N-(2-hydroxycyclohexyl)triazole-4-carboxamide
CID 79316545

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide (CID 79319395) is 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide is O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide?
The InChIKey is NWENDHGFBMWYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N5O/c13-6-1-8(14)11(9(15)2-6)17-12(21)10-5-20(19-18-10)7-3-16-4-7/h1-2,5,7,16H,3-4H2,(H,17,21).
What are the key properties of 1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide?
1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide has a molecular weight of 346.61 g/mol, XLogP of 2.63, 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-(2,4,6-trichlorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 79319395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).