6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one

C13H15FN4O — CID 135468316

IUPAC6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C13H15FN4O/c1-13(2,3)10-11(19)16-12(18-17-10)15-9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H2,15,16,18,19)
InChIKeyBINTWTOEXDZQGM-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.35
Rot. Bonds2

About 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one

6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135468316) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135468316
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C13H15FN4O/c1-13(2,3)10-11(19)16-12(18-17-10)15-9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H2,15,16,18,19)
InChIKeyBINTWTOEXDZQGM-UHFFFAOYSA-N
XLogP2.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Phenylamino)-1,2,4-triazin-5-ol
CID 135439726
6-methyl-3-[(2-methylphenyl)amino]-1,2,4-triazin-5(4H)-one
CID 135412275
3-((2-fluorophenyl)amino)-1,2,4-triazin-5(4H)-one
CID 135439673
2-[(3-fluorophenyl)amino]-6-methylpyrimidin-4(3H)-one
CID 135459606
4-amino-6-methyl-3-(phenylamino)-1,2,4-triazin-5(4H)-one
CID 737018
1-(4-fluorophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135452283
2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135567364
6-Methyl-3-[(4-methylphenyl)amino]-1,2,4-triazin-5-ol
CID 135412453
3-((3-fluorophenyl)amino)-1,2,4-triazin-5(4H)-one
CID 135433260
3-[(4-fluorophenyl)amino]-1,2,4-triazin-5(4H)-one
CID 135433267
2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine
CID 135497560
6-Methyl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-5-ol
CID 135452294

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one (CID 135468316) is 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(Nc2cccc(F)c2)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is BINTWTOEXDZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-13(2,3)10-11(19)16-12(18-17-10)15-9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H2,15,16,18,19).
What are the key properties of 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 262.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(3-fluoroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135468316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).