2-(triazol-1-ylmethyl)phenol

C9H9N3O — CID 21198638

IUPAC2-(triazol-1-ylmethyl)phenol
SMILESOc1ccccc1Cn1ccnn1
InChIInChI=1S/C9H9N3O/c13-9-4-2-1-3-8(9)7-12-6-5-10-11-12/h1-6,13H,7H2
InChIKeyLQGGVJAWOVGZIK-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.03
Rot. Bonds2

About 2-(triazol-1-ylmethyl)phenol

2-(triazol-1-ylmethyl)phenol (PubChem CID 21198638) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(triazol-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-(triazol-1-ylmethyl)phenol
PubChem CID21198638
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-(triazol-1-ylmethyl)phenol
SMILESOc1ccccc1Cn1ccnn1
InChIInChI=1S/C9H9N3O/c13-9-4-2-1-3-8(9)7-12-6-5-10-11-12/h1-6,13H,7H2
InChIKeyLQGGVJAWOVGZIK-UHFFFAOYSA-N
XLogP1.03
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-ylmethyl)phenol?
The IUPAC name of 2-(triazol-1-ylmethyl)phenol (CID 21198638) is 2-(triazol-1-ylmethyl)phenol.
What is the SMILES notation for 2-(triazol-1-ylmethyl)phenol?
The canonical SMILES for 2-(triazol-1-ylmethyl)phenol is Oc1ccccc1Cn1ccnn1.
What is the InChIKey of 2-(triazol-1-ylmethyl)phenol?
The InChIKey is LQGGVJAWOVGZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-4-2-1-3-8(9)7-12-6-5-10-11-12/h1-6,13H,7H2.
What are the key properties of 2-(triazol-1-ylmethyl)phenol?
2-(triazol-1-ylmethyl)phenol has a molecular weight of 175.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-ylmethyl)phenol is sourced from PubChem (CID 21198638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).