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

C20H21N5O3 — CID 135484238

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C(\C)c3ccccc3)[nH]c2=O)cc1OC
InChIInChI=1S/C20H21N5O3/c1-13(15-7-5-4-6-8-15)22-24-20-21-19(26)16(23-25-20)11-14-9-10-17(27-2)18(12-14)28-3/h4-10,12H,11H2,1-3H3,(H2,21,24,25,26)/b22-13+
InChIKeyFFMBDINWWVJGTN-LPYMAVHISA-N
MW379.42 g/mol
LogP2.61
Rot. Bonds7

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

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135484238) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135484238
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C(\C)c3ccccc3)[nH]c2=O)cc1OC
InChIInChI=1S/C20H21N5O3/c1-13(15-7-5-4-6-8-15)22-24-20-21-19(26)16(23-25-20)11-14-9-10-17(27-2)18(12-14)28-3/h4-10,12H,11H2,1-3H3,(H2,21,24,25,26)/b22-13+
InChIKeyFFMBDINWWVJGTN-LPYMAVHISA-N
XLogP2.61
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135484238) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(N/N=C(\C)c3ccccc3)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is FFMBDINWWVJGTN-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(15-7-5-4-6-8-15)22-24-20-21-19(26)16(23-25-20)11-14-9-10-17(27-2)18(12-14)28-3/h4-10,12H,11H2,1-3H3,(H2,21,24,25,26)/b22-13+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 379.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135484238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).