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

C13H10N4O — CID 613501

IUPAC1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C=Nc1ncn[nH]1
InChIInChI=1S/C13H10N4O/c18-12-6-5-9-3-1-2-4-10(9)11(12)7-14-13-15-8-16-17-13/h1-8,18H,(H,15,16,17)
InChIKeyHCHVIHWGGJUZHW-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.41
Rot. Bonds2

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

1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol (PubChem CID 613501) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol
PubChem CID613501
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C=Nc1ncn[nH]1
InChIInChI=1S/C13H10N4O/c18-12-6-5-9-3-1-2-4-10(9)11(12)7-14-13-15-8-16-17-13/h1-8,18H,(H,15,16,17)
InChIKeyHCHVIHWGGJUZHW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol (CID 613501) is 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol is Oc1ccc2ccccc2c1C=Nc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol?
The InChIKey is HCHVIHWGGJUZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c18-12-6-5-9-3-1-2-4-10(9)11(12)7-14-13-15-8-16-17-13/h1-8,18H,(H,15,16,17).
What are the key properties of 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol?
1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-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 1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol is sourced from PubChem (CID 613501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).