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

C8H7N3O — CID 54592961

IUPAC3-(1,2,4-triazol-1-yl)phenol
SMILESOc1cccc(-n2cncn2)c1
InChIInChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h1-6,12H
InChIKeySHZZCMTYFATJGO-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.97
Rot. Bonds1

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

3-(1,2,4-triazol-1-yl)phenol (PubChem CID 54592961) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)phenol.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)phenol
PubChem CID54592961
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name3-(1,2,4-triazol-1-yl)phenol
SMILESOc1cccc(-n2cncn2)c1
InChIInChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h1-6,12H
InChIKeySHZZCMTYFATJGO-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 3-(1,2,4-triazol-1-yl)phenol?
The IUPAC name of 3-(1,2,4-triazol-1-yl)phenol (CID 54592961) is 3-(1,2,4-triazol-1-yl)phenol.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)phenol?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)phenol is Oc1cccc(-n2cncn2)c1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)phenol?
The InChIKey is SHZZCMTYFATJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h1-6,12H.
What are the key properties of 3-(1,2,4-triazol-1-yl)phenol?
3-(1,2,4-triazol-1-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-1-yl)phenol is sourced from PubChem (CID 54592961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).