6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one

C18H25N5O — CID 135487277

IUPAC6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H25N5O/c1-2-3-4-5-6-10-13-19-22-18-20-17(24)16(21-23-18)14-15-11-8-7-9-12-15/h7-9,11-13H,2-6,10,14H2,1H3,(H2,20,22,23,24)/b19-13+
InChIKeyGOYDAAIMPZHDCU-CPNJWEJPSA-N
MW327.43 g/mol
LogP3.51
Rot. Bonds10

About 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one

6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135487277) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135487277
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H25N5O/c1-2-3-4-5-6-10-13-19-22-18-20-17(24)16(21-23-18)14-15-11-8-7-9-12-15/h7-9,11-13H,2-6,10,14H2,1H3,(H2,20,22,23,24)/b19-13+
InChIKeyGOYDAAIMPZHDCU-CPNJWEJPSA-N
XLogP3.51
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-2H-1,2,4-triazin-5-one
CID 135479797
3,4-Dihydro-6-(phenylmethyl)-3-thioxo-1,2,4-triazin-5(2H)-one
CID 659040
(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-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479805
3-Methylbenzaldehyde (5-oxo-6-phenyl-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412082
6-benzyl-2H-[1,2,4]triazine-3,5-dione
CID 576546
3-((E)-2-((E)-2-methyl-3-phenylallylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135454473
3-Hydrazinyl-6-(phenylmethyl)-1,2,4-triazin-5(2H)-one
CID 135408009
3,4-Diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one
CID 4962893

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one (CID 135487277) is 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one is CCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is GOYDAAIMPZHDCU-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H25N5O/c1-2-3-4-5-6-10-13-19-22-18-20-17(24)16(21-23-18)14-15-11-8-7-9-12-15/h7-9,11-13H,2-6,10,14H2,1H3,(H2,20,22,23,24)/b19-13+.
What are the key properties of 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 327.43 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135487277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).