4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

C20H18N4OS — CID 645251

IUPAC4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1cccc(-c2nnc(SCc3cc(=O)[nH]c4ccccc34)n2C)c1
InChIInChI=1S/C20H18N4OS/c1-13-6-5-7-14(10-13)19-22-23-20(24(19)2)26-12-15-11-18(25)21-17-9-4-3-8-16(15)17/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyFZIZLFOPEQARFY-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.92
Rot. Bonds4

About 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 645251) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID645251
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1cccc(-c2nnc(SCc3cc(=O)[nH]c4ccccc34)n2C)c1
InChIInChI=1S/C20H18N4OS/c1-13-6-5-7-14(10-13)19-22-23-20(24(19)2)26-12-15-11-18(25)21-17-9-4-3-8-16(15)17/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyFZIZLFOPEQARFY-UHFFFAOYSA-N
XLogP3.92
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 645251) is 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is Cc1cccc(-c2nnc(SCc3cc(=O)[nH]c4ccccc34)n2C)c1.
What is the InChIKey of 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is FZIZLFOPEQARFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-6-5-7-14(10-13)19-22-23-20(24(19)2)26-12-15-11-18(25)21-17-9-4-3-8-16(15)17/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 362.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 645251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).