1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea

C12H12F3N5OS — CID 141494849

IUPAC1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC1=NNC(=O)N(NC(=S)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3N5OS/c1-7-6-20(11(21)18-17-7)19-10(22)16-9-4-2-8(3-5-9)12(13,14)15/h2-5H,6H2,1H3,(H,18,21)(H2,16,19,22)
InChIKeyZGAJQSZOKPUKOJ-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.31
Rot. Bonds2

About 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea

1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 141494849) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID141494849
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Name1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC1=NNC(=O)N(NC(=S)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3N5OS/c1-7-6-20(11(21)18-17-7)19-10(22)16-9-4-2-8(3-5-9)12(13,14)15/h2-5H,6H2,1H3,(H,18,21)(H2,16,19,22)
InChIKeyZGAJQSZOKPUKOJ-UHFFFAOYSA-N
XLogP2.31
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 141494849) is 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea is CC1=NNC(=O)N(NC(=S)Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZGAJQSZOKPUKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c1-7-6-20(11(21)18-17-7)19-10(22)16-9-4-2-8(3-5-9)12(13,14)15/h2-5H,6H2,1H3,(H,18,21)(H2,16,19,22).
What are the key properties of 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 331.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 141494849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).