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

C12H9F3N4OS — CID 3692184

IUPAC6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H9F3N4OS/c1-7-10(20)19(11(21)18-17-7)16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H,18,21)
InChIKeyARKLPBVRBUSNCS-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.51
Rot. Bonds2

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

6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one (PubChem CID 3692184) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
PubChem CID3692184
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H9F3N4OS/c1-7-10(20)19(11(21)18-17-7)16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H,18,21)
InChIKeyARKLPBVRBUSNCS-UHFFFAOYSA-N
XLogP2.51
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.51
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'}

Analyze 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-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 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one (CID 3692184) is 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(N=Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one?
The InChIKey is ARKLPBVRBUSNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c1-7-10(20)19(11(21)18-17-7)16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H,18,21).
What are the key properties of 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one?
6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one has a molecular weight of 314.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 3692184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).