1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol

C17H12F3N3O2 — CID 66860525

IUPAC1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol
SMILESOC(C#Cc1nnc2ccccn12)C(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)25-16(12-6-2-1-3-7-12)13(24)9-10-15-22-21-14-8-4-5-11-23(14)15/h1-8,11,13,16,24H
InChIKeyWCXQUFCPZMNICF-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.72
Rot. Bonds3

About 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol

1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol (PubChem CID 66860525) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol.

Molecular Properties

Compound Name1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol
PubChem CID66860525
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol
SMILESOC(C#Cc1nnc2ccccn12)C(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)25-16(12-6-2-1-3-7-12)13(24)9-10-15-22-21-14-8-4-5-11-23(14)15/h1-8,11,13,16,24H
InChIKeyWCXQUFCPZMNICF-UHFFFAOYSA-N
XLogP2.72
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol?
The IUPAC name of 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol (CID 66860525) is 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol.
What is the SMILES notation for 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol?
The canonical SMILES for 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol is OC(C#Cc1nnc2ccccn12)C(OC(F)(F)F)c1ccccc1.
What is the InChIKey of 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol?
The InChIKey is WCXQUFCPZMNICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)25-16(12-6-2-1-3-7-12)13(24)9-10-15-22-21-14-8-4-5-11-23(14)15/h1-8,11,13,16,24H.
What are the key properties of 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol?
1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol has a molecular weight of 347.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-(trifluoromethoxy)but-3-yn-2-ol is sourced from PubChem (CID 66860525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).