6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one

C14H15F3N4O2 — CID 135561109

IUPAC6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2ccc(OC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C14H15F3N4O2/c1-13(2,3)10-11(22)19-12(21-20-10)18-8-4-6-9(7-5-8)23-14(15,16)17/h4-7H,1-3H3,(H2,18,19,21,22)
InChIKeyWZYVJJYPEBYFAO-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.10
Rot. Bonds3

About 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one

6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 135561109) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
PubChem CID135561109
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2ccc(OC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C14H15F3N4O2/c1-13(2,3)10-11(22)19-12(21-20-10)18-8-4-6-9(7-5-8)23-14(15,16)17/h4-7H,1-3H3,(H2,18,19,21,22)
InChIKeyWZYVJJYPEBYFAO-UHFFFAOYSA-N
XLogP3.10
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-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

Related Compounds

6-methyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
CID 135561108
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
4-hydroxy-2-[4-(trifluoromethoxy)anilino]-1H-pyrimidin-6-one
CID 139976239
2-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzonitrile
CID 135594190
2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one
CID 50924713
5-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxylic acid
CID 64630070
3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417958
2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
CID 136773780
3-(4-tert-butylanilino)-4H-1,2,4-triazin-5-one
CID 135880045
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
6-methyl-3-(4-phenylmethoxyanilino)-4H-1,2,4-triazin-5-one
CID 135454577
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one (CID 135561109) is 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(Nc2ccc(OC(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is WZYVJJYPEBYFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-13(2,3)10-11(22)19-12(21-20-10)18-8-4-6-9(7-5-8)23-14(15,16)17/h4-7H,1-3H3,(H2,18,19,21,22).
What are the key properties of 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 328.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).