3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide

C16H12N6O3 — CID 71878985

IUPAC3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cccc2C(=O)Nc2n[nH]c(-c3ccccn3)n2)N1
InChIInChI=1S/C16H12N6O3/c23-12-8-25-13-9(4-3-6-10(13)18-12)15(24)20-16-19-14(21-22-16)11-5-1-2-7-17-11/h1-7H,8H2,(H,18,23)(H2,19,20,21,22,24)
InChIKeyORBPFLVUOOHSIA-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.45
Rot. Bonds3

About 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide

3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide (PubChem CID 71878985) has the molecular formula C16H12N6O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide
PubChem CID71878985
Molecular FormulaC16H12N6O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide
SMILESO=C1COc2c(cccc2C(=O)Nc2n[nH]c(-c3ccccn3)n2)N1
InChIInChI=1S/C16H12N6O3/c23-12-8-25-13-9(4-3-6-10(13)18-12)15(24)20-16-19-14(21-22-16)11-5-1-2-7-17-11/h1-7H,8H2,(H,18,23)(H2,19,20,21,22,24)
InChIKeyORBPFLVUOOHSIA-UHFFFAOYSA-N
XLogP1.45
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide (CID 71878985) is 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide is O=C1COc2c(cccc2C(=O)Nc2n[nH]c(-c3ccccn3)n2)N1.
What is the InChIKey of 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide?
The InChIKey is ORBPFLVUOOHSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3/c23-12-8-25-13-9(4-3-6-10(13)18-12)15(24)20-16-19-14(21-22-16)11-5-1-2-7-17-11/h1-7H,8H2,(H,18,23)(H2,19,20,21,22,24).
What are the key properties of 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide?
3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide has a molecular weight of 336.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 71878985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).