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

C26H22N4O2S — CID 1151011

IUPAC4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C26H22N4O2S/c1-18-11-13-21(14-12-18)32-16-24-28-29-26(30(24)20-7-3-2-4-8-20)33-17-19-15-25(31)27-23-10-6-5-9-22(19)23/h2-15H,16-17H2,1H3,(H,27,31)
InChIKeyZYMSSKLBQQHYAJ-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.29
Rot. Bonds7

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

4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 1151011) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID1151011
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C26H22N4O2S/c1-18-11-13-21(14-12-18)32-16-24-28-29-26(30(24)20-7-3-2-4-8-20)33-17-19-15-25(31)27-23-10-6-5-9-22(19)23/h2-15H,16-17H2,1H3,(H,27,31)
InChIKeyZYMSSKLBQQHYAJ-UHFFFAOYSA-N
XLogP5.29
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 1151011) is 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is Cc1ccc(OCc2nnc(SCc3cc(=O)[nH]c4ccccc34)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is ZYMSSKLBQQHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-18-11-13-21(14-12-18)32-16-24-28-29-26(30(24)20-7-3-2-4-8-20)33-17-19-15-25(31)27-23-10-6-5-9-22(19)23/h2-15H,16-17H2,1H3,(H,27,31).
What are the key properties of 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 454.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1151011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).