6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C15H16F3N5O — CID 136788731

IUPAC6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H16F3N5O/c1-14(2,3)11-12(24)20-13(23-21-11)22-19-8-9-5-4-6-10(7-9)15(16,17)18/h4-8H,1-3H3,(H2,20,22,23,24)/b19-8+
InChIKeyOYGHEPDHNRAYPL-UFWORHAWSA-N
MW339.32 g/mol
LogP2.93
Rot. Bonds3

About 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136788731) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136788731
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C/c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H16F3N5O/c1-14(2,3)11-12(24)20-13(23-21-11)22-19-8-9-5-4-6-10(7-9)15(16,17)18/h4-8H,1-3H3,(H2,20,22,23,24)/b19-8+
InChIKeyOYGHEPDHNRAYPL-UFWORHAWSA-N
XLogP2.93
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-3-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788843
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135659443
6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281
3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 136788823
6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110511816
3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866
4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110841790
2-[4-[(E)-[(6-tert-butyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
CID 136788736
3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733501
6-methyl-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454374

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136788731) is 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N/N=C/c2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is OYGHEPDHNRAYPL-UFWORHAWSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-14(2,3)11-12(24)20-13(23-21-11)22-19-8-9-5-4-6-10(7-9)15(16,17)18/h4-8H,1-3H3,(H2,20,22,23,24)/b19-8+.
What are the key properties of 6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 339.32 g/mol, XLogP of 2.93, 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-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136788731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).