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

C14H17N5O — CID 135479805

IUPAC6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H17N5O/c1-2-3-9-15-18-14-16-13(20)12(17-19-14)10-11-7-5-4-6-8-11/h4-9H,2-3,10H2,1H3,(H2,16,18,19,20)/b15-9+
InChIKeyPMEAYXFHZZBDEQ-OQLLNIDSSA-N
MW271.32 g/mol
LogP1.95
Rot. Bonds6

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

6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135479805) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135479805
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H17N5O/c1-2-3-9-15-18-14-16-13(20)12(17-19-14)10-11-7-5-4-6-8-11/h4-9H,2-3,10H2,1H3,(H2,16,18,19,20)/b15-9+
InChIKeyPMEAYXFHZZBDEQ-OQLLNIDSSA-N
XLogP1.95
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one (CID 135479805) is 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one is CCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PMEAYXFHZZBDEQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H17N5O/c1-2-3-9-15-18-14-16-13(20)12(17-19-14)10-11-7-5-4-6-8-11/h4-9H,2-3,10H2,1H3,(H2,16,18,19,20)/b15-9+.
What are the key properties of 6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 271.32 g/mol, XLogP of 1.95, 6 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-butylidenehydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135479805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).