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

C16H14N4O2 — CID 135509210

IUPAC3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccccc1O
InChIInChI=1S/C16H14N4O2/c21-14-9-5-4-8-13(14)11-17-20-15(18-19-16(20)22)10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,22)/b17-11+
InChIKeyGRPIWYDIKXDVSR-GZTJUZNOSA-N
MW294.31 g/mol
LogP1.75
Rot. Bonds4

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

3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 135509210) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID135509210
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccccc1O
InChIInChI=1S/C16H14N4O2/c21-14-9-5-4-8-13(14)11-17-20-15(18-19-16(20)22)10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,22)/b17-11+
InChIKeyGRPIWYDIKXDVSR-GZTJUZNOSA-N
XLogP1.75
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-Bis(salicylidene)carbohydrazide
CID 96015
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
1,3-bis[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]urea
CID 135408529
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 162657625
2-Allyl-6-(((3-mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630207
2-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135651165
2-(((3-Mercapto-5-(2-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630156
2-allyl-6-{(E)-[(3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol
CID 135656354
3-benzyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 137133356
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
CID 137133358
3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162666866

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 135509210) is 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccccc1O.
What is the InChIKey of 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is GRPIWYDIKXDVSR-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-14-9-5-4-8-13(14)11-17-20-15(18-19-16(20)22)10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,22)/b17-11+.
What are the key properties of 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 294.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135509210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).