6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C12H10F3N5O — CID 135412084

IUPAC6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H10F3N5O/c1-7-10(21)17-11(20-18-7)19-16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H2,17,19,20,21)/b16-6-
InChIKeyWQSXZEJCXAUSOR-SOFYXZRVSA-N
MW297.24 g/mol
LogP1.94
Rot. Bonds3

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

6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135412084) has the molecular formula C12H10F3N5O and a molecular weight of 297.24 g/mol. Its IUPAC name is 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135412084
Molecular FormulaC12H10F3N5O
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H10F3N5O/c1-7-10(21)17-11(20-18-7)19-16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H2,17,19,20,21)/b16-6-
InChIKeyWQSXZEJCXAUSOR-SOFYXZRVSA-N
XLogP1.94
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.94
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

(E)-6-methyl-3-(2-(2-phenylpropylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135412003
(E)-4-amino-3-(2-benzylidenehydrazinyl)-6-(tert-butyl)-1,2,4-triazin-5(4H)-one
CID 9649703
2-Methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135446632
6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479805
3-((E)-2-((E)-2-methyl-3-phenylallylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135454473
6-methyl-3-[(2E)-2-(3-phenylpropylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
CID 135412005
3-{(2E)-2-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazinyl}-1,2,4-triazin-5-ol
CID 135454472
(E)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(4-(trifluoromethyl)benzylidene)acetohydrazide
CID 5346859
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}propanehydrazide
CID 5347114
3-({(1Z)-2-[4-(trifluoromethyl)phenyl]-1-azavinyl}amino)-4H-1,2,4-triazin-5-on e
CID 135412085
3-Fluorobenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135444130
3-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5-ol
CID 135454379

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135412084) is 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C\c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is WQSXZEJCXAUSOR-SOFYXZRVSA-N. The full InChI is InChI=1S/C12H10F3N5O/c1-7-10(21)17-11(20-18-7)19-16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H2,17,19,20,21)/b16-6-.
What are the key properties of 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 297.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135412084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).