(1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C14H12N4O3 — CID 95985271

IUPAC(1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)c1cnn(-c3ccccc3)n1)C2
InChIInChI=1S/C14H12N4O3/c19-13(17-8-10-6-12(17)14(20)21-10)11-7-15-18(16-11)9-4-2-1-3-5-9/h1-5,7,10,12H,6,8H2/t10-,12-/m0/s1
InChIKeyKXODVPBXWSYOGB-JQWIXIFHSA-N
MW284.27 g/mol
LogP0.41
Rot. Bonds2

About (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985271) has the molecular formula C14H12N4O3 and a molecular weight of 284.27 g/mol. Its IUPAC name is (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985271
Molecular FormulaC14H12N4O3
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Name(1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)c1cnn(-c3ccccc3)n1)C2
InChIInChI=1S/C14H12N4O3/c19-13(17-8-10-6-12(17)14(20)21-10)11-7-15-18(16-11)9-4-2-1-3-5-9/h1-5,7,10,12H,6,8H2/t10-,12-/m0/s1
InChIKeyKXODVPBXWSYOGB-JQWIXIFHSA-N
XLogP0.41
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
(4-methyl-2-phenylpiperazin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 51266707
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 120660181
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
(2R)-N-methyl-1-(2-phenyltriazole-4-carbonyl)piperidine-2-carboxamide
CID 94174663
5-(thiophene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790495
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985334
(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985310

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985271) is (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2C[C@@H]1N(C(=O)c1cnn(-c3ccccc3)n1)C2.
What is the InChIKey of (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is KXODVPBXWSYOGB-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H12N4O3/c19-13(17-8-10-6-12(17)14(20)21-10)11-7-15-18(16-11)9-4-2-1-3-5-9/h1-5,7,10,12H,6,8H2/t10-,12-/m0/s1.
What are the key properties of (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 284.27 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).