4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one

C17H16N4O4 — CID 135425188

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cc2n[nH]c(=O)n2/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H16N4O4/c1-25-13-5-2-11(3-6-13)9-16-19-20-17(24)21(16)18-10-12-4-7-14(22)15(23)8-12/h2-8,10,22-23H,9H2,1H3,(H,20,24)/b18-10+
InChIKeyJVSRZWUBJGWXFG-VCHYOVAHSA-N
MW340.34 g/mol
LogP1.46
Rot. Bonds5

About 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 135425188) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID135425188
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cc2n[nH]c(=O)n2/N=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H16N4O4/c1-25-13-5-2-11(3-6-13)9-16-19-20-17(24)21(16)18-10-12-4-7-14(22)15(23)8-12/h2-8,10,22-23H,9H2,1H3,(H,20,24)/b18-10+
InChIKeyJVSRZWUBJGWXFG-VCHYOVAHSA-N
XLogP1.46
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
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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Related Compounds

5-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3-ol
CID 135412161
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135616073
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
N'',N'''-bis(3-ethoxy-4-hydroxybenzylidene)carbonohydrazide
CID 135531616
(6E)-6-[[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one
CID 135549881
(4E)-4-[[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one
CID 135650885
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)urea
CID 49835096
1,3-Bis[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135408537
5-(4-Hydroxy-3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 137175238
2-(((3-Mercapto-5-(3-meo-phenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-6-methoxyphenol
CID 135630218
2-(((3-Mercapto-5-(2-meo-phenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-6-methoxyphenol
CID 135630457

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 135425188) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(Cc2n[nH]c(=O)n2/N=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JVSRZWUBJGWXFG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-25-13-5-2-11(3-6-13)9-16-19-20-17(24)21(16)18-10-12-4-7-14(22)15(23)8-12/h2-8,10,22-23H,9H2,1H3,(H,20,24)/b18-10+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 340.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135425188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).