3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C19H19N5O5 — CID 135444359

IUPAC3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NN=Cc3ccc(O)cc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-10,25-26H,7H2,1-2H3,(H2,21,23,24,27)
InChIKeyCMPAUHRNQHFETD-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.63
Rot. Bonds7

About 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135444359) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135444359
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NN=Cc3ccc(O)cc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-10,25-26H,7H2,1-2H3,(H2,21,23,24,27)
InChIKeyCMPAUHRNQHFETD-UHFFFAOYSA-N
XLogP1.63
TPSA141.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135444359) is 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(NN=Cc3ccc(O)cc3O)[nH]c2=O)cc1OC.
What is the InChIKey of 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CMPAUHRNQHFETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-10,25-26H,7H2,1-2H3,(H2,21,23,24,27).
What are the key properties of 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 397.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135444359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).