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

C19H16N4O4S — CID 7901557

IUPAC6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n[nH]2)cc1
InChIInChI=1S/C19H16N4O4S/c1-26-13-5-2-11(3-6-13)18-21-19(23-22-18)28-10-15(24)12-4-7-16-14(8-12)20-17(25)9-27-16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyKYEMMZAADBUFTK-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.79
Rot. Bonds6

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

6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7901557) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID7901557
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n[nH]2)cc1
InChIInChI=1S/C19H16N4O4S/c1-26-13-5-2-11(3-6-13)18-21-19(23-22-18)28-10-15(24)12-4-7-16-14(8-12)20-17(25)9-27-16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyKYEMMZAADBUFTK-UHFFFAOYSA-N
XLogP2.79
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896527
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548667
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7550586
6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 24522668
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
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
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-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 43815973
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8884982
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 7901557) is 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is COc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n[nH]2)cc1.
What is the InChIKey of 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KYEMMZAADBUFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-26-13-5-2-11(3-6-13)18-21-19(23-22-18)28-10-15(24)12-4-7-16-14(8-12)20-17(25)9-27-16/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 396.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7901557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).