4-(1,2,4-triazol-4-yl)phenol

C8H7N3O — CID 25239502

IUPAC4-(1,2,4-triazol-4-yl)phenol
SMILESOc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-5-9-10-6-11/h1-6,12H
InChIKeyRIBPDWQKLGLSLS-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.97
Rot. Bonds1

About 4-(1,2,4-triazol-4-yl)phenol

4-(1,2,4-triazol-4-yl)phenol (PubChem CID 25239502) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name4-(1,2,4-triazol-4-yl)phenol
PubChem CID25239502
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name4-(1,2,4-triazol-4-yl)phenol
SMILESOc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-5-9-10-6-11/h1-6,12H
InChIKeyRIBPDWQKLGLSLS-UHFFFAOYSA-N
XLogP0.97
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 4-(1,2,4-triazol-4-yl)phenol (CID 25239502) is 4-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 4-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 4-(1,2,4-triazol-4-yl)phenol is Oc1ccc(-n2cnnc2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-4-yl)phenol?
The InChIKey is RIBPDWQKLGLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-5-9-10-6-11/h1-6,12H.
What are the key properties of 4-(1,2,4-triazol-4-yl)phenol?
4-(1,2,4-triazol-4-yl)phenol has a molecular weight of 161.16 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 25239502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).