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

C20H16N4O2 — CID 135509212

IUPAC3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H16N4O2/c25-18-11-10-15-8-4-5-9-16(15)17(18)13-21-24-19(22-23-20(24)26)12-14-6-2-1-3-7-14/h1-11,13,25H,12H2,(H,23,26)/b21-13+
InChIKeyHUQKTBQVXCKJGZ-FYJGNVAPSA-N
MW344.37 g/mol
LogP2.90
Rot. Bonds4

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

3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 135509212) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID135509212
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H16N4O2/c25-18-11-10-15-8-4-5-9-16(15)17(18)13-21-24-19(22-23-20(24)26)12-14-6-2-1-3-7-14/h1-11,13,25H,12H2,(H,23,26)/b21-13+
InChIKeyHUQKTBQVXCKJGZ-FYJGNVAPSA-N
XLogP2.90
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.90
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'}

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Related Compounds

4-{[(2-hydroxy-1-naphthyl)methylene]amino}-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one
CID 135403586
2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
1-{[(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135490168
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556
1-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135630533
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 162644179
1-(Adamantan-1-YL)-3-[(E)-[(2-hydroxynaphthalen-1-YL)methylidene]amino]urea
CID 135541784
3-ethyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135493982
4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-3-phenyl-1H-1,2,4-triazol-5-one
CID 135505141
Inf-401
CID 135400304
1-(((3-(2-Fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135630464

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 135509212) is 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is HUQKTBQVXCKJGZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-18-11-10-15-8-4-5-9-16(15)17(18)13-21-24-19(22-23-20(24)26)12-14-6-2-1-3-7-14/h1-11,13,25H,12H2,(H,23,26)/b21-13+.
What are the key properties of 3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-benzyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 344.37 g/mol, XLogP of 2.90, 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-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135509212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).