4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H9FN4OS — CID 1178707

IUPAC4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2cccc(F)c2)c1=O
InChIInChI=1S/C11H9FN4OS/c1-7-10(17)16(11(18)15-14-7)13-6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,15,18)
InChIKeyBZBGSIBBMXARGQ-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.63
Rot. Bonds2

About 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 1178707) has the molecular formula C11H9FN4OS and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID1178707
Molecular FormulaC11H9FN4OS
Molecular Weight264.29 g/mol
Exact Mass264.05
IUPAC Name4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2cccc(F)c2)c1=O
InChIInChI=1S/C11H9FN4OS/c1-7-10(17)16(11(18)15-14-7)13-6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,15,18)
InChIKeyBZBGSIBBMXARGQ-UHFFFAOYSA-N
XLogP1.63
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 1178707) is 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(N=Cc2cccc(F)c2)c1=O.
What is the InChIKey of 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is BZBGSIBBMXARGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4OS/c1-7-10(17)16(11(18)15-14-7)13-6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,15,18).
What are the key properties of 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 264.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 1178707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).