6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one

C21H20N4O2S — CID 9456238

IUPAC6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1C
InChIInChI=1S/C21H20N4O2S/c1-13-5-3-4-6-16(13)20-23-24-21(25(20)2)28-12-18(26)15-7-9-17-14(11-15)8-10-19(27)22-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,27)
InChIKeyIOJYWYFUCJYNIT-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.65
Rot. Bonds5

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

6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 9456238) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID9456238
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1C
InChIInChI=1S/C21H20N4O2S/c1-13-5-3-4-6-16(13)20-23-24-21(25(20)2)28-12-18(26)15-7-9-17-14(11-15)8-10-19(27)22-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,27)
InChIKeyIOJYWYFUCJYNIT-UHFFFAOYSA-N
XLogP3.65
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-(2-phenylsulfanylacetyl)-3,4-dihydro-1H-quinolin-2-one
CID 2801269
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7814757
6-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 8722859
6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 17447988
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39532723
6-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 25382223
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895401
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30835308

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one (CID 9456238) is 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one is Cc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1C.
What is the InChIKey of 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IOJYWYFUCJYNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-5-3-4-6-16(13)20-23-24-21(25(20)2)28-12-18(26)15-7-9-17-14(11-15)8-10-19(27)22-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,27).
What are the key properties of 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 392.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 9456238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).