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

C13H10N4O — CID 135504424

IUPAC2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol
SMILESOc1c(/C=N/n2cnnc2)ccc2ccccc12
InChIInChI=1S/C13H10N4O/c18-13-11(7-16-17-8-14-15-9-17)6-5-10-3-1-2-4-12(10)13/h1-9,18H/b16-7+
InChIKeyIHSUCLMPIZDMBY-FRKPEAEDSA-N
MW238.25 g/mol
LogP2.02
Rot. Bonds2

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

2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol (PubChem CID 135504424) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol
PubChem CID135504424
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol
SMILESOc1c(/C=N/n2cnnc2)ccc2ccccc12
InChIInChI=1S/C13H10N4O/c18-13-11(7-16-17-8-14-15-9-17)6-5-10-3-1-2-4-12(10)13/h1-9,18H/b16-7+
InChIKeyIHSUCLMPIZDMBY-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
1-((4H-1,2,4-Triazol-4-ylimino)methyl)-2-naphthol
CID 135449594
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
(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
2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,4-diol
CID 139202207
2,5-ditert-butyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 156020261
3-[(4h-1,2,4-Triazol-4-ylimino)methyl]phenol
CID 5332320
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol
CID 135421634

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
The IUPAC name of 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol (CID 135504424) is 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol.
What is the SMILES notation for 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
The canonical SMILES for 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol is Oc1c(/C=N/n2cnnc2)ccc2ccccc12.
What is the InChIKey of 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
The InChIKey is IHSUCLMPIZDMBY-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H10N4O/c18-13-11(7-16-17-8-14-15-9-17)6-5-10-3-1-2-4-12(10)13/h1-9,18H/b16-7+.
What are the key properties of 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-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 2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol is sourced from PubChem (CID 135504424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).