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

C21H16F2N4O2S — CID 52945323

IUPAC1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one
SMILESCOc1c(F)c(F)cc2c(=O)c(-c3n[nH]c(=S)n3-c3ccccc3)cn(C3CC3)c12
InChIInChI=1S/C21H16F2N4O2S/c1-29-19-16(23)15(22)9-13-17(19)26(11-7-8-11)10-14(18(13)28)20-24-25-21(30)27(20)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,25,30)
InChIKeyQLNGUSGJKCSTMY-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.53
Rot. Bonds4

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

1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one (PubChem CID 52945323) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one
PubChem CID52945323
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one
SMILESCOc1c(F)c(F)cc2c(=O)c(-c3n[nH]c(=S)n3-c3ccccc3)cn(C3CC3)c12
InChIInChI=1S/C21H16F2N4O2S/c1-29-19-16(23)15(22)9-13-17(19)26(11-7-8-11)10-14(18(13)28)20-24-25-21(30)27(20)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,25,30)
InChIKeyQLNGUSGJKCSTMY-UHFFFAOYSA-N
XLogP4.53
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.53
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-phenyl-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-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one (CID 52945323) is 1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-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-phenyl-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-phenyl-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-c3ccccc3)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one?
The InChIKey is QLNGUSGJKCSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c1-29-19-16(23)15(22)9-13-17(19)26(11-7-8-11)10-14(18(13)28)20-24-25-21(30)27(20)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,25,30).
What are the key properties of 1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one?
1-cyclopropyl-6,7-difluoro-8-methoxy-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one has a molecular weight of 426.45 g/mol, XLogP of 4.53, 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-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)quinolin-4-one is sourced from PubChem (CID 52945323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).