2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one

C21H19FN4OS — CID 22580184

IUPAC2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CSc3nnc(-c4cccc(F)c4)n3C)cc(=O)c2c1
InChIInChI=1S/C21H19FN4OS/c1-12-7-13(2)19-17(8-12)18(27)10-16(23-19)11-28-21-25-24-20(26(21)3)14-5-4-6-15(22)9-14/h4-10H,11H2,1-3H3,(H,23,27)
InChIKeyCFYIDRUBMQMTSI-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.37
Rot. Bonds4

About 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one

2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one (PubChem CID 22580184) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
PubChem CID22580184
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCc1cc(C)c2[nH]c(CSc3nnc(-c4cccc(F)c4)n3C)cc(=O)c2c1
InChIInChI=1S/C21H19FN4OS/c1-12-7-13(2)19-17(8-12)18(27)10-16(23-19)11-28-21-25-24-20(26(21)3)14-5-4-6-15(22)9-14/h4-10H,11H2,1-3H3,(H,23,27)
InChIKeyCFYIDRUBMQMTSI-UHFFFAOYSA-N
XLogP4.37
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-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 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one (CID 22580184) is 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one is Cc1cc(C)c2[nH]c(CSc3nnc(-c4cccc(F)c4)n3C)cc(=O)c2c1.
What is the InChIKey of 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
The InChIKey is CFYIDRUBMQMTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-12-7-13(2)19-17(8-12)18(27)10-16(23-19)11-28-21-25-24-20(26(21)3)14-5-4-6-15(22)9-14/h4-10H,11H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one has a molecular weight of 394.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 22580184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).