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

C13H14BrN5O2 — CID 79319018

IUPAC1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H14BrN5O2/c1-21-12-3-2-8(14)4-10(12)16-13(20)11-7-19(18-17-11)9-5-15-6-9/h2-4,7,9,15H,5-6H2,1H3,(H,16,20)
InChIKeyMUYWOJQOVZYTJJ-UHFFFAOYSA-N
MW352.19 g/mol
LogP1.45
Rot. Bonds4

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

1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide (PubChem CID 79319018) has the molecular formula C13H14BrN5O2 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide
PubChem CID79319018
Molecular FormulaC13H14BrN5O2
Molecular Weight352.19 g/mol
Exact Mass351.03
IUPAC Name1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1NC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H14BrN5O2/c1-21-12-3-2-8(14)4-10(12)16-13(20)11-7-19(18-17-11)9-5-15-6-9/h2-4,7,9,15H,5-6H2,1H3,(H,16,20)
InChIKeyMUYWOJQOVZYTJJ-UHFFFAOYSA-N
XLogP1.45
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)triazole-4-carboxamide
CID 82756878
2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288965
1-(azetidin-3-yl)-N-(2-iodophenyl)triazole-4-carboxamide
CID 79316829
N-(3-bromo-4-methoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119770027
N-(4-bromo-2-ethoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119812500
N-(2-methoxy-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119740560
N-(4-bromo-2-fluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673430
1-(azetidin-3-yl)-N-[4-(dimethylamino)-3-pyridinyl]triazole-4-carboxamide
CID 79319511
1-(azetidin-3-yl)-N-(2,4,6-trichlorophenyl)triazole-4-carboxamide
CID 79319395
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
methyl 4,5-dimethoxy-2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119677753
1-(azetidin-3-yl)-N-ethoxytriazole-4-carboxamide
CID 79316945

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide (CID 79319018) is 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide is COc1ccc(Br)cc1NC(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is MUYWOJQOVZYTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2/c1-21-12-3-2-8(14)4-10(12)16-13(20)11-7-19(18-17-11)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-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide?
1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 352.19 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-(5-bromo-2-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 79319018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).