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

C19H14N4O2 — CID 135505141

IUPAC4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccccc2)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C19H14N4O2/c24-17-11-10-13-6-4-5-9-15(13)16(17)12-20-23-18(21-22-19(23)25)14-7-2-1-3-8-14/h1-12,24H,(H,22,25)/b20-12+
InChIKeyDURPQMOKNMDKQS-UDWIEESQSA-N
MW330.35 g/mol
LogP2.98
Rot. Bonds3

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

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 135505141) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
PubChem CID135505141
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccccc2)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C19H14N4O2/c24-17-11-10-13-6-4-5-9-15(13)16(17)12-20-23-18(21-22-19(23)25)14-7-2-1-3-8-14/h1-12,24H,(H,22,25)/b20-12+
InChIKeyDURPQMOKNMDKQS-UDWIEESQSA-N
XLogP2.98
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.98
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

2-hydroxy-1-naphthaldehyde N-phenylsemicarbazone
CID 135437626
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 162644396
1-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135630510
1-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135630533
1-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135630552
1-(((3-(3-Ethoxyphenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135651129
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 162676225
3-benzyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135509212
3-ethyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135493982
1-(((3-(2-Fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135630464
1-(((3-(4-F-PH)-5-Mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-2-naphthol
CID 135651110
1-(((3-Mercapto-5-(2-methoxyphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135704707

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one (CID 135505141) is 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccccc2)n1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is DURPQMOKNMDKQS-UDWIEESQSA-N. The full InChI is InChI=1S/C19H14N4O2/c24-17-11-10-13-6-4-5-9-15(13)16(17)12-20-23-18(21-22-19(23)25)14-7-2-1-3-8-14/h1-12,24H,(H,22,25)/b20-12+.
What are the key properties of 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 330.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135505141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).