2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one

C22H21N5O3 — CID 166191015

IUPAC2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN2C(=O)OCCC2C1
InChIInChI=1S/C22H21N5O3/c28-21(25-12-13-26-18(15-25)11-14-30-22(26)29)19-23-20(16-7-3-1-4-8-16)27(24-19)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyWBKHZTTZWFJWEI-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.60
Rot. Bonds3

About 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one

2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one (PubChem CID 166191015) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one.

Molecular Properties

Compound Name2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one
PubChem CID166191015
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN2C(=O)OCCC2C1
InChIInChI=1S/C22H21N5O3/c28-21(25-12-13-26-18(15-25)11-14-30-22(26)29)19-23-20(16-7-3-1-4-8-16)27(24-19)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyWBKHZTTZWFJWEI-UHFFFAOYSA-N
XLogP2.60
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
The IUPAC name of 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one (CID 166191015) is 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one.
What is the SMILES notation for 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
The canonical SMILES for 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one is O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN2C(=O)OCCC2C1.
What is the InChIKey of 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
The InChIKey is WBKHZTTZWFJWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-21(25-12-13-26-18(15-25)11-14-30-22(26)29)19-23-20(16-7-3-1-4-8-16)27(24-19)17-9-5-2-6-10-17/h1-10,18H,11-15H2.
What are the key properties of 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one?
2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one has a molecular weight of 403.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1,3,4,8,9,9a-hexahydropyrazino[1,2-c][1,3]oxazin-6-one is sourced from PubChem (CID 166191015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).