2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C16H14F3N3 — CID 90181089

IUPAC2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESC#Cc1nc2n(n1)CCCC2c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C16H14F3N3/c1-3-14-20-15-12(5-4-8-22(15)21-14)13-9-11(16(17,18)19)7-6-10(13)2/h1,6-7,9,12H,4-5,8H2,2H3
InChIKeyAFZNEYNWDIZMFZ-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.51
Rot. Bonds1

About 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 90181089) has the molecular formula C16H14F3N3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID90181089
Molecular FormulaC16H14F3N3
Molecular Weight305.30 g/mol
Exact Mass305.11
IUPAC Name2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESC#Cc1nc2n(n1)CCCC2c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C16H14F3N3/c1-3-14-20-15-12(5-4-8-22(15)21-14)13-9-11(16(17,18)19)7-6-10(13)2/h1,6-7,9,12H,4-5,8H2,2H3
InChIKeyAFZNEYNWDIZMFZ-UHFFFAOYSA-N
XLogP3.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
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 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 90181089) is 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is C#Cc1nc2n(n1)CCCC2c1cc(C(F)(F)F)ccc1C.
What is the InChIKey of 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is AFZNEYNWDIZMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3/c1-3-14-20-15-12(5-4-8-22(15)21-14)13-9-11(16(17,18)19)7-6-10(13)2/h1,6-7,9,12H,4-5,8H2,2H3.
What are the key properties of 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 305.30 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 90181089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).