6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C21H20N4O3S — CID 9474823

IUPAC6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nn1-c1ccccc1
InChIInChI=1S/C21H20N4O3S/c1-13(2)20-23-21(24-25(20)15-6-4-3-5-7-15)29-12-17(26)14-8-9-18-16(10-14)22-19(27)11-28-18/h3-10,13H,11-12H2,1-2H3,(H,22,27)
InChIKeyKRZDVNBHDVGPON-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.70
Rot. Bonds6

About 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 9474823) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID9474823
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nn1-c1ccccc1
InChIInChI=1S/C21H20N4O3S/c1-13(2)20-23-21(24-25(20)15-6-4-3-5-7-15)29-12-17(26)14-8-9-18-16(10-14)22-19(27)11-28-18/h3-10,13H,11-12H2,1-2H3,(H,22,27)
InChIKeyKRZDVNBHDVGPON-UHFFFAOYSA-N
XLogP3.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 18080499
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 6487542
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817943
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
CID 8819039
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
6-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4822893
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2127157
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 2634224
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2127340

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 9474823) is 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is CC(C)c1nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nn1-c1ccccc1.
What is the InChIKey of 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KRZDVNBHDVGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13(2)20-23-21(24-25(20)15-6-4-3-5-7-15)29-12-17(26)14-8-9-18-16(10-14)22-19(27)11-28-18/h3-10,13H,11-12H2,1-2H3,(H,22,27).
What are the key properties of 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 408.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 9474823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).