8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C13H15ClF3N5 — CID 138684447

IUPAC8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1(C)CCCN(c2nnc3c(Cl)ncc(C(F)(F)F)n23)C1
InChIInChI=1S/C13H15ClF3N5/c1-12(2)4-3-5-21(7-12)11-20-19-10-9(14)18-6-8(22(10)11)13(15,16)17/h6H,3-5,7H2,1-2H3
InChIKeyRAKRDSHQLKFXPT-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.42
Rot. Bonds1

About 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 138684447) has the molecular formula C13H15ClF3N5 and a molecular weight of 333.75 g/mol. Its IUPAC name is 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID138684447
Molecular FormulaC13H15ClF3N5
Molecular Weight333.75 g/mol
Exact Mass333.10
IUPAC Name8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1(C)CCCN(c2nnc3c(Cl)ncc(C(F)(F)F)n23)C1
InChIInChI=1S/C13H15ClF3N5/c1-12(2)4-3-5-21(7-12)11-20-19-10-9(14)18-6-8(22(10)11)13(15,16)17/h6H,3-5,7H2,1-2H3
InChIKeyRAKRDSHQLKFXPT-UHFFFAOYSA-N
XLogP3.42
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 138684447) is 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is CC1(C)CCCN(c2nnc3c(Cl)ncc(C(F)(F)F)n23)C1.
What is the InChIKey of 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is RAKRDSHQLKFXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N5/c1-12(2)4-3-5-21(7-12)11-20-19-10-9(14)18-6-8(22(10)11)13(15,16)17/h6H,3-5,7H2,1-2H3.
What are the key properties of 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 333.75 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(3,3-dimethylpiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 138684447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).