6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

C20H15N5O4S — CID 154863381

IUPAC6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(Sc1nnc2c(=O)[nH]c3ccccc3n12)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H15N5O4S/c1-10(17(27)11-6-7-15-13(8-11)21-16(26)9-29-15)30-20-24-23-18-19(28)22-12-4-2-3-5-14(12)25(18)20/h2-8,10H,9H2,1H3,(H,21,26)(H,22,28)
InChIKeyLDZNJDYEEYZUCQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.27
Rot. Bonds4

About 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 154863381) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID154863381
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(Sc1nnc2c(=O)[nH]c3ccccc3n12)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H15N5O4S/c1-10(17(27)11-6-7-15-13(8-11)21-16(26)9-29-15)30-20-24-23-18-19(28)22-12-4-2-3-5-14(12)25(18)20/h2-8,10H,9H2,1H3,(H,21,26)(H,22,28)
InChIKeyLDZNJDYEEYZUCQ-UHFFFAOYSA-N
XLogP2.27
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 154863381) is 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is CC(Sc1nnc2c(=O)[nH]c3ccccc3n12)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LDZNJDYEEYZUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c1-10(17(27)11-6-7-15-13(8-11)21-16(26)9-29-15)30-20-24-23-18-19(28)22-12-4-2-3-5-14(12)25(18)20/h2-8,10H,9H2,1H3,(H,21,26)(H,22,28).
What are the key properties of 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 421.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 154863381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).