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

C25H20N4O3S — CID 4817943

IUPAC6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O3S/c1-16-7-10-19(11-8-16)29-24(17-5-3-2-4-6-17)27-28-25(29)33-15-21(30)18-9-12-22-20(13-18)26-23(31)14-32-22/h2-13H,14-15H2,1H3,(H,26,31)
InChIKeyMMCKRPTYBYHTKT-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.55
Rot. Bonds6

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

6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 4817943) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID4817943
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O3S/c1-16-7-10-19(11-8-16)29-24(17-5-3-2-4-6-17)27-28-25(29)33-15-21(30)18-9-12-22-20(13-18)26-23(31)14-32-22/h2-13H,14-15H2,1H3,(H,26,31)
InChIKeyMMCKRPTYBYHTKT-UHFFFAOYSA-N
XLogP4.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[4-(4-methylphenyl)-5-phenyl-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-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4822893
6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212
1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4812976
6-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817954
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2127157
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089602
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 2634224
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 4817943) is 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2ccccc2)cc1.
What is the InChIKey of 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MMCKRPTYBYHTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-7-10-19(11-8-16)29-24(17-5-3-2-4-6-17)27-28-25(29)33-15-21(30)18-9-12-22-20(13-18)26-23(31)14-32-22/h2-13H,14-15H2,1H3,(H,26,31).
What are the key properties of 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 456.53 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 4817943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).