4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol

C12H11N3O — CID 141444860

IUPAC4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C12H11N3O/c1-12(16,11-9-13-15-14-11)8-7-10-5-3-2-4-6-10/h2-6,9,16H,1H3,(H,13,14,15)
InChIKeyVETDACUAYOOZKH-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.06
Rot. Bonds1

About 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol

4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol (PubChem CID 141444860) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol
PubChem CID141444860
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C12H11N3O/c1-12(16,11-9-13-15-14-11)8-7-10-5-3-2-4-6-10/h2-6,9,16H,1H3,(H,13,14,15)
InChIKeyVETDACUAYOOZKH-UHFFFAOYSA-N
XLogP1.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol?
The IUPAC name of 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol (CID 141444860) is 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol?
The canonical SMILES for 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol is CC(O)(C#Cc1ccccc1)c1cn[nH]n1.
What is the InChIKey of 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol?
The InChIKey is VETDACUAYOOZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-12(16,11-9-13-15-14-11)8-7-10-5-3-2-4-6-10/h2-6,9,16H,1H3,(H,13,14,15).
What are the key properties of 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol?
4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol has a molecular weight of 213.24 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol is sourced from PubChem (CID 141444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).