1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol

C19H14N4O — CID 135771174

IUPAC1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/n1cnnc1-c1ccccc1
InChIInChI=1S/C19H14N4O/c24-18-11-10-14-6-4-5-9-16(14)17(18)12-21-23-13-20-22-19(23)15-7-2-1-3-8-15/h1-13,24H/b21-12+
InChIKeyXGIOCJRAQNFUDF-CIAFOILYSA-N
MW314.35 g/mol
LogP3.69
Rot. Bonds3

About 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol

1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol (PubChem CID 135771174) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
PubChem CID135771174
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Name1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/n1cnnc1-c1ccccc1
InChIInChI=1S/C19H14N4O/c24-18-11-10-14-6-4-5-9-16(14)17(18)12-21-23-13-20-22-19(23)15-7-2-1-3-8-15/h1-13,24H/b21-12+
InChIKeyXGIOCJRAQNFUDF-CIAFOILYSA-N
XLogP3.69
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol (CID 135771174) is 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1/C=N/n1cnnc1-c1ccccc1.
What is the InChIKey of 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol?
The InChIKey is XGIOCJRAQNFUDF-CIAFOILYSA-N. The full InChI is InChI=1S/C19H14N4O/c24-18-11-10-14-6-4-5-9-16(14)17(18)12-21-23-13-20-22-19(23)15-7-2-1-3-8-15/h1-13,24H/b21-12+.
What are the key properties of 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol?
1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol has a molecular weight of 314.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135771174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).