4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide

C15H17N5O3 — CID 119066563

IUPAC4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)NCCCn3ccnn3)cc21
InChIInChI=1S/C15H17N5O3/c1-19-12-9-11(3-4-13(12)23-10-14(19)21)15(22)16-5-2-7-20-8-6-17-18-20/h3-4,6,8-9H,2,5,7,10H2,1H3,(H,16,22)
InChIKeyXNPMJAKISZQHSD-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.45
Rot. Bonds5

About 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide

4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide (PubChem CID 119066563) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
PubChem CID119066563
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)NCCCn3ccnn3)cc21
InChIInChI=1S/C15H17N5O3/c1-19-12-9-11(3-4-13(12)23-10-14(19)21)15(22)16-5-2-7-20-8-6-17-18-20/h3-4,6,8-9H,2,5,7,10H2,1H3,(H,16,22)
InChIKeyXNPMJAKISZQHSD-UHFFFAOYSA-N
XLogP0.45
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763836
N-[2-(4-fluorophenyl)ethyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763854
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
4-chloro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790000
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
4-methyl-3-oxo-N-pyridin-2-yl-1,4-benzoxazine-6-carboxamide
CID 110763923
N-(2,6-difluorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763933
4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
CID 135103024
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
N-(3-chloro-4-methylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763897
4-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 131947877

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide (CID 119066563) is 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide is CN1C(=O)COc2ccc(C(=O)NCCCn3ccnn3)cc21.
What is the InChIKey of 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide?
The InChIKey is XNPMJAKISZQHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-19-12-9-11(3-4-13(12)23-10-14(19)21)15(22)16-5-2-7-20-8-6-17-18-20/h3-4,6,8-9H,2,5,7,10H2,1H3,(H,16,22).
What are the key properties of 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide?
4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 119066563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).