4-(2H-triazol-4-yl)phenol;hydrate

C8H9N3O2 — CID 174757951

IUPAC4-(2H-triazol-4-yl)phenol;hydrate
SMILESO.Oc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H7N3O.H2O/c12-7-3-1-6(2-4-7)8-5-9-11-10-8;/h1-5,12H,(H,9,10,11);1H2
InChIKeyIKROHXMEUCRAQJ-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.35
Rot. Bonds1

About 4-(2H-triazol-4-yl)phenol;hydrate

4-(2H-triazol-4-yl)phenol;hydrate (PubChem CID 174757951) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-(2H-triazol-4-yl)phenol;hydrate.

Molecular Properties

Compound Name4-(2H-triazol-4-yl)phenol;hydrate
PubChem CID174757951
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4-(2H-triazol-4-yl)phenol;hydrate
SMILESO.Oc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H7N3O.H2O/c12-7-3-1-6(2-4-7)8-5-9-11-10-8;/h1-5,12H,(H,9,10,11);1H2
InChIKeyIKROHXMEUCRAQJ-UHFFFAOYSA-N
XLogP0.35
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2H-triazol-4-yl)phenol;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-yl)phenol;hydrate?
The IUPAC name of 4-(2H-triazol-4-yl)phenol;hydrate (CID 174757951) is 4-(2H-triazol-4-yl)phenol;hydrate.
What is the SMILES notation for 4-(2H-triazol-4-yl)phenol;hydrate?
The canonical SMILES for 4-(2H-triazol-4-yl)phenol;hydrate is O.Oc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(2H-triazol-4-yl)phenol;hydrate?
The InChIKey is IKROHXMEUCRAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O.H2O/c12-7-3-1-6(2-4-7)8-5-9-11-10-8;/h1-5,12H,(H,9,10,11);1H2.
What are the key properties of 4-(2H-triazol-4-yl)phenol;hydrate?
4-(2H-triazol-4-yl)phenol;hydrate has a molecular weight of 179.18 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-yl)phenol;hydrate is sourced from PubChem (CID 174757951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).