5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H15F3N4O — CID 128520546

IUPAC5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(C1CCc2nncn2C1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10-3-5-19(6-4-10)12(21)9-1-2-11-18-17-8-20(11)7-9/h3,8-9H,1-2,4-7H2
InChIKeyCGDUZOZWRFQSHH-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.56
Rot. Bonds1

About 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 128520546) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID128520546
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(C1CCc2nncn2C1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10-3-5-19(6-4-10)12(21)9-1-2-11-18-17-8-20(11)7-9/h3,8-9H,1-2,4-7H2
InChIKeyCGDUZOZWRFQSHH-UHFFFAOYSA-N
XLogP1.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 128520546) is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(C1CCc2nncn2C1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is CGDUZOZWRFQSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)10-3-5-19(6-4-10)12(21)9-1-2-11-18-17-8-20(11)7-9/h3,8-9H,1-2,4-7H2.
What are the key properties of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 300.28 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 128520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).