1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one

C22H18F2N4O2S — CID 52947336

IUPAC1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one
SMILESCOc1c(F)c(F)cc2c(=O)c(-c3n[nH]c(=S)n3-c3ccccc3C)cn(C3CC3)c12
InChIInChI=1S/C22H18F2N4O2S/c1-11-5-3-4-6-16(11)28-21(25-26-22(28)31)14-10-27(12-7-8-12)18-13(19(14)29)9-15(23)17(24)20(18)30-2/h3-6,9-10,12H,7-8H2,1-2H3,(H,26,31)
InChIKeyBNCJURCTYUFBKX-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.84
Rot. Bonds4

About 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one

1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one (PubChem CID 52947336) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one
PubChem CID52947336
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one
SMILESCOc1c(F)c(F)cc2c(=O)c(-c3n[nH]c(=S)n3-c3ccccc3C)cn(C3CC3)c12
InChIInChI=1S/C22H18F2N4O2S/c1-11-5-3-4-6-16(11)28-21(25-26-22(28)31)14-10-27(12-7-8-12)18-13(19(14)29)9-15(23)17(24)20(18)30-2/h3-6,9-10,12H,7-8H2,1-2H3,(H,26,31)
InChIKeyBNCJURCTYUFBKX-UHFFFAOYSA-N
XLogP4.84
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one?
The IUPAC name of 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one (CID 52947336) is 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one.
What is the SMILES notation for 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one?
The canonical SMILES for 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one is COc1c(F)c(F)cc2c(=O)c(-c3n[nH]c(=S)n3-c3ccccc3C)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one?
The InChIKey is BNCJURCTYUFBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-11-5-3-4-6-16(11)28-21(25-26-22(28)31)14-10-27(12-7-8-12)18-13(19(14)29)9-15(23)17(24)20(18)30-2/h3-6,9-10,12H,7-8H2,1-2H3,(H,26,31).
What are the key properties of 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one?
1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one has a molecular weight of 440.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]quinolin-4-one is sourced from PubChem (CID 52947336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).