4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one

C17H14N4O3 — CID 135403587

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H14N4O3/c1-11-19-20-16(13-5-3-2-4-6-13)17(24)21(11)18-10-12-7-8-14(22)15(23)9-12/h2-10,22-23H,1H3/b18-10+
InChIKeyPUYCOLUTYMQLKM-VCHYOVAHSA-N
MW322.32 g/mol
LogP1.91
Rot. Bonds3

About 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one (PubChem CID 135403587) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
PubChem CID135403587
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H14N4O3/c1-11-19-20-16(13-5-3-2-4-6-13)17(24)21(11)18-10-12-7-8-14(22)15(23)9-12/h2-10,22-23H,1H3/b18-10+
InChIKeyPUYCOLUTYMQLKM-VCHYOVAHSA-N
XLogP1.91
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one (CID 135403587) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one is Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one?
The InChIKey is PUYCOLUTYMQLKM-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-19-20-16(13-5-3-2-4-6-13)17(24)21(11)18-10-12-7-8-14(22)15(23)9-12/h2-10,22-23H,1H3/b18-10+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one has a molecular weight of 322.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one is sourced from PubChem (CID 135403587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).