3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one

C21H20N4O3S — CID 130228232

IUPAC3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESCC(C)(c1ccc(-n2cc(-c3cc4ccccc4[nH]c3=O)nn2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H20N4O3S/c1-21(2,29(3,27)28)15-8-10-16(11-9-15)25-13-19(23-24-25)17-12-14-6-4-5-7-18(14)22-20(17)26/h4-13H,1-3H3,(H,22,26)
InChIKeyJVIMTENDFDSKRY-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.06
Rot. Bonds4

About 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one

3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228232) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130228232
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESCC(C)(c1ccc(-n2cc(-c3cc4ccccc4[nH]c3=O)nn2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H20N4O3S/c1-21(2,29(3,27)28)15-8-10-16(11-9-15)25-13-19(23-24-25)17-12-14-6-4-5-7-18(14)22-20(17)26/h4-13H,1-3H3,(H,22,26)
InChIKeyJVIMTENDFDSKRY-UHFFFAOYSA-N
XLogP3.06
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130228232) is 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one is CC(C)(c1ccc(-n2cc(-c3cc4ccccc4[nH]c3=O)nn2)cc1)S(C)(=O)=O.
What is the InChIKey of 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is JVIMTENDFDSKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-21(2,29(3,27)28)15-8-10-16(11-9-15)25-13-19(23-24-25)17-12-14-6-4-5-7-18(14)22-20(17)26/h4-13H,1-3H3,(H,22,26).
What are the key properties of 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).