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

C18H17N5O3 — CID 135479758

IUPAC6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(Cc2ccccc2)c(=O)[nH]1)c1ccc(O)cc1O
InChIInChI=1S/C18H17N5O3/c1-11(14-8-7-13(24)10-16(14)25)20-22-18-19-17(26)15(21-23-18)9-12-5-3-2-4-6-12/h2-8,10,24-25H,9H2,1H3,(H2,19,22,23,26)/b20-11+
InChIKeyOLDIPWLKLSRNDT-RGVLZGJSSA-N
MW351.37 g/mol
LogP2.00
Rot. Bonds5

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

6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135479758) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135479758
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(Cc2ccccc2)c(=O)[nH]1)c1ccc(O)cc1O
InChIInChI=1S/C18H17N5O3/c1-11(14-8-7-13(24)10-16(14)25)20-22-18-19-17(26)15(21-23-18)9-12-5-3-2-4-6-12/h2-8,10,24-25H,9H2,1H3,(H2,19,22,23,26)/b20-11+
InChIKeyOLDIPWLKLSRNDT-RGVLZGJSSA-N
XLogP2.00
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135479758) is 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is C/C(=N\Nc1nnc(Cc2ccccc2)c(=O)[nH]1)c1ccc(O)cc1O.
What is the InChIKey of 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is OLDIPWLKLSRNDT-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11(14-8-7-13(24)10-16(14)25)20-22-18-19-17(26)15(21-23-18)9-12-5-3-2-4-6-12/h2-8,10,24-25H,9H2,1H3,(H2,19,22,23,26)/b20-11+.
What are the key properties of 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 351.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135479758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).