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

C25H20N4O2S — CID 1134963

IUPAC4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESO=c1cc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C25H20N4O2S/c30-24-15-18(21-13-7-8-14-22(21)26-24)17-32-25-28-27-23(16-31-20-11-5-2-6-12-20)29(25)19-9-3-1-4-10-19/h1-15H,16-17H2,(H,26,30)
InChIKeyIDNXUYUSAUIOAG-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.98
Rot. Bonds7

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

4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 1134963) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID1134963
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESO=c1cc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C25H20N4O2S/c30-24-15-18(21-13-7-8-14-22(21)26-24)17-32-25-28-27-23(16-31-20-11-5-2-6-12-20)29(25)19-9-3-1-4-10-19/h1-15H,16-17H2,(H,26,30)
InChIKeyIDNXUYUSAUIOAG-UHFFFAOYSA-N
XLogP4.98
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 1134963) is 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is O=c1cc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)c2ccccc2[nH]1.
What is the InChIKey of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is IDNXUYUSAUIOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-24-15-18(21-13-7-8-14-22(21)26-24)17-32-25-28-27-23(16-31-20-11-5-2-6-12-20)29(25)19-9-3-1-4-10-19/h1-15H,16-17H2,(H,26,30).
What are the key properties of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 440.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1134963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).