3-(1,2,4-triazol-4-yl)phenol

C8H7N3O — CID 17174911

IUPAC3-(1,2,4-triazol-4-yl)phenol
SMILESOc1cccc(-n2cnnc2)c1
InChIInChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-5-9-10-6-11/h1-6,12H
InChIKeyHGYDYAJSQGPQKI-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.97
Rot. Bonds1

About 3-(1,2,4-triazol-4-yl)phenol

3-(1,2,4-triazol-4-yl)phenol (PubChem CID 17174911) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name3-(1,2,4-triazol-4-yl)phenol
PubChem CID17174911
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name3-(1,2,4-triazol-4-yl)phenol
SMILESOc1cccc(-n2cnnc2)c1
InChIInChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-5-9-10-6-11/h1-6,12H
InChIKeyHGYDYAJSQGPQKI-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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Related Compounds

4-(1,2,4-Triazol-1-yl)phenol
CID 110064
4-(1H-1,2,3,4-tetrazol-1-yl)phenol
CID 542910
4-(4H-1,2,4-Triazol-4-yl)phenol
CID 25239502
3-(1H-tetrazol-1-yl)phenol
CID 856192
2-(1H-1,2,4-triazol-1-yl)phenol
CID 23055339
3-(1H-1,2,4-triazol-1-yl)phenol
CID 54592961
2-(4H-1,2,4-Triazol-4-yl)phenol
CID 26343030
4-(3-amino-1H-1,2,4-triazol-1-yl)phenol
CID 75453064
4-fluoro-2-(4H-1,2,4-triazol-4-yl)phenol
CID 84656751
1-(3-methoxyphenyl)-1H-1,2,4-triazole
CID 54594479
2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenol
CID 58415098
2-Fluoro-4-(4H-1,2,4-triazol-4-yl)phenol
CID 64781869

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 3-(1,2,4-triazol-4-yl)phenol (CID 17174911) is 3-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 3-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 3-(1,2,4-triazol-4-yl)phenol is Oc1cccc(-n2cnnc2)c1.
What is the InChIKey of 3-(1,2,4-triazol-4-yl)phenol?
The InChIKey is HGYDYAJSQGPQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-5-9-10-6-11/h1-6,12H.
What are the key properties of 3-(1,2,4-triazol-4-yl)phenol?
3-(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 3-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 17174911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).