1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol

C13H10N4O — CID 135449594

IUPAC1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/n1cnnc1
InChIInChI=1S/C13H10N4O/c18-13-6-5-10-3-1-2-4-11(10)12(13)7-16-17-8-14-15-9-17/h1-9,18H/b16-7+
InChIKeyAHWSQQXCPSZAGS-FRKPEAEDSA-N
MW238.25 g/mol
LogP2.02
Rot. Bonds2

About 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol

1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol (PubChem CID 135449594) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol
PubChem CID135449594
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/n1cnnc1
InChIInChI=1S/C13H10N4O/c18-13-6-5-10-3-1-2-4-11(10)12(13)7-16-17-8-14-15-9-17/h1-9,18H/b16-7+
InChIKeyAHWSQQXCPSZAGS-FRKPEAEDSA-N
XLogP2.02
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.02
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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Related Compounds

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
2,6-di-tert-butyl-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135512345
2,6-ditert-butyl-4-[(1H-1,2,4-triazol-1-ylimino)methyl]phenol
CID 135719976
N-[(2,7-dimethoxy-1-naphthyl)methylene]-4H-1,2,4-triazol-4-amine
CID 6858676
4-[(4H-1,2,4-triazol-4-ylimino)methyl]benzenol
CID 135400472
N-[(E)-(2-propoxynaphthalen-1-yl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6898263
(E)-(8-methoxy-1-naphthyl)methylene-(1,2,4-triazol-4-yl)amine
CID 6898996
2-(prop-2-en-1-yl)-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449590
N-[(2-methoxy-1-naphthyl)methylene]-4H-1,2,4-triazol-4-amine
CID 6858491
1-{(E)-[(3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135457647
1-([1,2,4]Triazol-4-ylaminomethyl)-naphthalen-2-ol
CID 1079723
N-[(2-ethoxy-1-naphthyl)methylene]-1H-1,2,4-triazol-1-amine
CID 9555275

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol (CID 135449594) is 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1/C=N/n1cnnc1.
What is the InChIKey of 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol?
The InChIKey is AHWSQQXCPSZAGS-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H10N4O/c18-13-6-5-10-3-1-2-4-11(10)12(13)7-16-17-8-14-15-9-17/h1-9,18H/b16-7+.
What are the key properties of 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol?
1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol has a molecular weight of 238.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135449594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).