1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide

C13H14BrN5O — CID 82756878

IUPAC1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(Br)c(NC(=O)c2cn(C3CNC3)nn2)c1
InChIInChI=1S/C13H14BrN5O/c1-8-2-3-10(14)11(4-8)16-13(20)12-7-19(18-17-12)9-5-15-6-9/h2-4,7,9,15H,5-6H2,1H3,(H,16,20)
InChIKeyJERUAROBQSBPAZ-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.75
Rot. Bonds3

About 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide

1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide (PubChem CID 82756878) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
PubChem CID82756878
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(Br)c(NC(=O)c2cn(C3CNC3)nn2)c1
InChIInChI=1S/C13H14BrN5O/c1-8-2-3-10(14)11(4-8)16-13(20)12-7-19(18-17-12)9-5-15-6-9/h2-4,7,9,15H,5-6H2,1H3,(H,16,20)
InChIKeyJERUAROBQSBPAZ-UHFFFAOYSA-N
XLogP1.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide
CID 79319018
N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
CID 79316829
N-(2-methoxy-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119740560
1-(azetidin-3-yl)-N-(4-methoxyphenyl)triazole-4-carboxamide
CID 79316576
1-(azetidin-3-yl)-N-[4-(dimethylamino)-3-pyridinyl]triazole-4-carboxamide
CID 79319511
N-(3-bromo-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119704614
1-(azetidin-3-yl)-N-(6-oxo-1H-pyridazin-3-yl)triazole-4-carboxamide
CID 116786928
1-(azetidin-3-yl)-N-(4-chloro-3-fluorophenyl)triazole-4-carboxamide
CID 79316764
1-(azetidin-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)triazole-4-carboxamide
CID 79362782
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
1-(azetidin-3-yl)-N-ethoxytriazole-4-carboxamide
CID 79316945

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide (CID 82756878) is 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide is Cc1ccc(Br)c(NC(=O)c2cn(C3CNC3)nn2)c1.
What is the InChIKey of 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide?
The InChIKey is JERUAROBQSBPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-8-2-3-10(14)11(4-8)16-13(20)12-7-19(18-17-12)9-5-15-6-9/h2-4,7,9,15H,5-6H2,1H3,(H,16,20).
What are the key properties of 1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide?
1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 1.75, 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-bromo-5-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 82756878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).