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

C17H23N5O — CID 135479797

IUPAC6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H23N5O/c1-2-3-4-5-9-12-18-21-17-19-16(23)15(20-22-17)13-14-10-7-6-8-11-14/h6-8,10-12H,2-5,9,13H2,1H3,(H2,19,21,22,23)/b18-12+
InChIKeyXZQJMGCHAHSRTJ-LDADJPATSA-N
MW313.40 g/mol
LogP3.12
Rot. Bonds9

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

6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135479797) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135479797
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H23N5O/c1-2-3-4-5-9-12-18-21-17-19-16(23)15(20-22-17)13-14-10-7-6-8-11-14/h6-8,10-12H,2-5,9,13H2,1H3,(H2,19,21,22,23)/b18-12+
InChIKeyXZQJMGCHAHSRTJ-LDADJPATSA-N
XLogP3.12
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one (CID 135479797) is 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one is CCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is XZQJMGCHAHSRTJ-LDADJPATSA-N. The full InChI is InChI=1S/C17H23N5O/c1-2-3-4-5-9-12-18-21-17-19-16(23)15(20-22-17)13-14-10-7-6-8-11-14/h6-8,10-12H,2-5,9,13H2,1H3,(H2,19,21,22,23)/b18-12+.
What are the key properties of 6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 313.40 g/mol, XLogP of 3.12, 9 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-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135479797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).