1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one

C20H18N4O2S — CID 8554681

IUPAC1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one
SMILESCc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)CC(=O)N4C)n[nH]2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-3-5-13(6-4-12)19-21-20(23-22-19)27-11-17(25)14-7-8-16-15(9-14)10-18(26)24(16)2/h3-9H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyJYFISEULBPKZQZ-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.27
Rot. Bonds5

About 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one

1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one (PubChem CID 8554681) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one
PubChem CID8554681
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one
SMILESCc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)CC(=O)N4C)n[nH]2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-3-5-13(6-4-12)19-21-20(23-22-19)27-11-17(25)14-7-8-16-15(9-14)10-18(26)24(16)2/h3-9H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyJYFISEULBPKZQZ-UHFFFAOYSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one with MolForge

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Related Compounds

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
1-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818279
5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
CID 8889956
1-methyl-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-3H-indol-2-one
CID 8936118
5-[2-(2,6-dichlorophenyl)sulfanylacetyl]-1-methyl-3H-indol-2-one
CID 8575723
1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 772030
1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896527
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
CID 163342807
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
1-methyl-5-(2-phenylacetyl)-3H-indol-2-one
CID 43339443

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one?
The IUPAC name of 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one (CID 8554681) is 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one.
What is the SMILES notation for 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one?
The canonical SMILES for 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one is Cc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)CC(=O)N4C)n[nH]2)cc1.
What is the InChIKey of 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one?
The InChIKey is JYFISEULBPKZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-3-5-13(6-4-12)19-21-20(23-22-19)27-11-17(25)14-7-8-16-15(9-14)10-18(26)24(16)2/h3-9H,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one?
1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one has a molecular weight of 378.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one is sourced from PubChem (CID 8554681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).