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

C14H17N5O4 — CID 135616533

IUPAC6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C14H17N5O4/c1-8-13(20)16-14(19-17-8)18-15-7-9-5-10(21-2)12(23-4)11(6-9)22-3/h5-7H,1-4H3,(H2,16,18,19,20)/b15-7+
InChIKeyPOXBVGIMUYVRRO-VIZOYTHASA-N
MW319.32 g/mol
LogP0.95
Rot. Bonds6

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

6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135616533) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135616533
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C14H17N5O4/c1-8-13(20)16-14(19-17-8)18-15-7-9-5-10(21-2)12(23-4)11(6-9)22-3/h5-7H,1-4H3,(H2,16,18,19,20)/b15-7+
InChIKeyPOXBVGIMUYVRRO-VIZOYTHASA-N
XLogP0.95
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135616533) is 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is POXBVGIMUYVRRO-VIZOYTHASA-N. The full InChI is InChI=1S/C14H17N5O4/c1-8-13(20)16-14(19-17-8)18-15-7-9-5-10(21-2)12(23-4)11(6-9)22-3/h5-7H,1-4H3,(H2,16,18,19,20)/b15-7+.
What are the key properties of 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 319.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135616533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).