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

C16H14N4O3 — CID 137133356

IUPAC3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H14N4O3/c21-13-7-6-12(8-14(13)22)10-17-20-15(18-19-16(20)23)9-11-4-2-1-3-5-11/h1-8,10,21-22H,9H2,(H,19,23)/b17-10+
InChIKeyXSDKMNDFYNKZNI-LICLKQGHSA-N
MW310.31 g/mol
LogP1.46
Rot. Bonds4

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

3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 137133356) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID137133356
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H14N4O3/c21-13-7-6-12(8-14(13)22)10-17-20-15(18-19-16(20)23)9-11-4-2-1-3-5-11/h1-8,10,21-22H,9H2,(H,19,23)/b17-10+
InChIKeyXSDKMNDFYNKZNI-LICLKQGHSA-N
XLogP1.46
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N'',N'''-Bis[(E)-1-(3,4-dihydroxyphenyl)methylidene]carbonic dihydrazide
CID 135420153
4-(((3-(2-F-Phenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-1,2-benzenediol
CID 135651113
4-(((3-(4-F-PH)-5-Mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,2-benzenediol
CID 135651197
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 135425188
3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 135425316
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
CID 137133355
3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 137133357
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
CID 137133358
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine
CID 136932707
4-(((3-Mercapto-5-(3-ME-phenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-1,2-benzenediol
CID 135630545
3,4-Dihydroxybenzaldehyde semicarbazone
CID 3608193
4-(4-Hydroxy-3-methoxylbenzylideneamino)-5-benzyl-2h-1,2,4-triazole-3(4h)-thione
CID 141735172

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 137133356) is 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is XSDKMNDFYNKZNI-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-13-7-6-12(8-14(13)22)10-17-20-15(18-19-16(20)23)9-11-4-2-1-3-5-11/h1-8,10,21-22H,9H2,(H,19,23)/b17-10+.
What are the key properties of 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 310.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137133356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).