2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol

C13H10N4O — CID 135421634

IUPAC2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol
SMILESOc1c(/C=N/c2ncn[nH]2)ccc2ccccc12
InChIInChI=1S/C13H10N4O/c18-12-10(7-14-13-15-8-16-17-13)6-5-9-3-1-2-4-11(9)12/h1-8,18H,(H,15,16,17)/b14-7+
InChIKeyKMKDBJRZLMJMIR-VGOFMYFVSA-N
MW238.25 g/mol
LogP2.41
Rot. Bonds2

About 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol

2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol (PubChem CID 135421634) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol
PubChem CID135421634
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol
SMILESOc1c(/C=N/c2ncn[nH]2)ccc2ccccc12
InChIInChI=1S/C13H10N4O/c18-12-10(7-14-13-15-8-16-17-13)6-5-9-3-1-2-4-11(9)12/h1-8,18H,(H,15,16,17)/b14-7+
InChIKeyKMKDBJRZLMJMIR-VGOFMYFVSA-N
XLogP2.41
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-((4H-1,2,4-Triazol-4-ylimino)methyl)-2-naphthol
CID 135449594
1-([1,2,4]Triazol-4-ylaminomethyl)-naphthalen-2-ol
CID 1079723
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
2-{[(1H-1,2,4-triazol-5-yl)imino]methyl}phenol
CID 246394
(E)-2-(((1H-1,2,4-triazol-3-yl)imino)methyl)-6-allylphenol
CID 135449552
1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol
CID 135858121
1-[(E)-(1H-1,2,4-Triazol-3-ylimino)methyl]-2-naphthol
CID 135580901
1-(1,2,4-Triazol-4-yliminomethyl)naphthalen-2-ol
CID 581889
5-Methyl-2-(1,2,4-triazol-3-yliminomethyl)phenol
CID 135421647
2-((1E)-2-(1H-1,2,4-triazol-3-yl)-2-azavinyl)-4-methylphenol
CID 135698959
1-[(E)-(5-amino-4H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-ol
CID 136252871
2-prop-2-enyl-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 658688

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol?
The IUPAC name of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol (CID 135421634) is 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol.
What is the SMILES notation for 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol?
The canonical SMILES for 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol is Oc1c(/C=N/c2ncn[nH]2)ccc2ccccc12.
What is the InChIKey of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol?
The InChIKey is KMKDBJRZLMJMIR-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H10N4O/c18-12-10(7-14-13-15-8-16-17-13)6-5-9-3-1-2-4-11(9)12/h1-8,18H,(H,15,16,17)/b14-7+.
What are the key properties of 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol?
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol has a molecular weight of 238.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol is sourced from PubChem (CID 135421634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).