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

C19H16N4OS — CID 22580137

IUPAC2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
SMILESCc1ccc(-c2nc(SCc3cc(=O)c4ccccc4[nH]3)n[nH]2)cc1
InChIInChI=1S/C19H16N4OS/c1-12-6-8-13(9-7-12)18-21-19(23-22-18)25-11-14-10-17(24)15-4-2-3-5-16(15)20-14/h2-10H,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyHKAIGEGDQBPVBQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.91
Rot. Bonds4

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

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one (PubChem CID 22580137) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
PubChem CID22580137
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
SMILESCc1ccc(-c2nc(SCc3cc(=O)c4ccccc4[nH]3)n[nH]2)cc1
InChIInChI=1S/C19H16N4OS/c1-12-6-8-13(9-7-12)18-21-19(23-22-18)25-11-14-10-17(24)15-4-2-3-5-16(15)20-14/h2-10H,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyHKAIGEGDQBPVBQ-UHFFFAOYSA-N
XLogP3.91
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one (CID 22580137) is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one is Cc1ccc(-c2nc(SCc3cc(=O)c4ccccc4[nH]3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
The InChIKey is HKAIGEGDQBPVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-12-6-8-13(9-7-12)18-21-19(23-22-18)25-11-14-10-17(24)15-4-2-3-5-16(15)20-14/h2-10H,11H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one?
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one has a molecular weight of 348.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one is sourced from PubChem (CID 22580137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).