5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide

C11H10F2N4O2S — CID 20713553

IUPAC5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide
SMILESCOc1cc(-n2nc(F)n(C)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C11H10F2N4O2S/c1-16-10(13)15-17(11(16)18)7-4-8(19-2)5(9(14)20)3-6(7)12/h3-4H,1-2H3,(H2,14,20)
InChIKeyMZTVHHYLEIVQGX-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.49
Rot. Bonds3

About 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide

5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide (PubChem CID 20713553) has the molecular formula C11H10F2N4O2S and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide
PubChem CID20713553
Molecular FormulaC11H10F2N4O2S
Molecular Weight300.29 g/mol
Exact Mass300.05
IUPAC Name5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide
SMILESCOc1cc(-n2nc(F)n(C)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C11H10F2N4O2S/c1-16-10(13)15-17(11(16)18)7-4-8(19-2)5(9(14)20)3-6(7)12/h3-4H,1-2H3,(H2,14,20)
InChIKeyMZTVHHYLEIVQGX-UHFFFAOYSA-N
XLogP0.49
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.49
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 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide (CID 20713553) is 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide is COc1cc(-n2nc(F)n(C)c2=O)c(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide?
The InChIKey is MZTVHHYLEIVQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2S/c1-16-10(13)15-17(11(16)18)7-4-8(19-2)5(9(14)20)3-6(7)12/h3-4H,1-2H3,(H2,14,20).
What are the key properties of 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide?
5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide has a molecular weight of 300.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 20713553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).