6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one

C14H15N5O3S — CID 46303556

IUPAC6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(Sc1n[nH]c(N)n1)C(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H15N5O3S/c1-7(23-14-16-13(15)17-18-14)12(21)8-3-4-10-9(5-8)19(2)11(20)6-22-10/h3-5,7H,6H2,1-2H3,(H3,15,16,17,18)
InChIKeyONNBBPJWCAEDEF-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.11
Rot. Bonds4

About 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one

6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 46303556) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID46303556
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(Sc1n[nH]c(N)n1)C(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H15N5O3S/c1-7(23-14-16-13(15)17-18-14)12(21)8-3-4-10-9(5-8)19(2)11(20)6-22-10/h3-5,7H,6H2,1-2H3,(H3,15,16,17,18)
InChIKeyONNBBPJWCAEDEF-UHFFFAOYSA-N
XLogP1.11
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 136685784
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429
6-(6-amino-2-methylpyrimidin-4-yl)-4-methyl-1,4-benzoxazin-3-one
CID 96667520
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
CID 82095735
4-methyl-6-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82232965
5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501038
N-[2-(4-fluorophenyl)ethyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763854
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one (CID 46303556) is 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one is CC(Sc1n[nH]c(N)n1)C(=O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ONNBBPJWCAEDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-7(23-14-16-13(15)17-18-14)12(21)8-3-4-10-9(5-8)19(2)11(20)6-22-10/h3-5,7H,6H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 333.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 46303556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).