5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C18H19F3N6 — CID 651196

IUPAC5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C18H19F3N6/c1-12-13(2)24-17-22-11-23-27(17)16(12)26-8-6-25(7-9-26)15-5-3-4-14(10-15)18(19,20)21/h3-5,10-11H,6-9H2,1-2H3
InChIKeyHGUWAIXVEMNODZ-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.09
Rot. Bonds2

About 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 651196) has the molecular formula C18H19F3N6 and a molecular weight of 376.39 g/mol. Its IUPAC name is 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID651196
Molecular FormulaC18H19F3N6
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C18H19F3N6/c1-12-13(2)24-17-22-11-23-27(17)16(12)26-8-6-25(7-9-26)15-5-3-4-14(10-15)18(19,20)21/h3-5,10-11H,6-9H2,1-2H3
InChIKeyHGUWAIXVEMNODZ-UHFFFAOYSA-N
XLogP3.09
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 651196) is 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncnn2c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HGUWAIXVEMNODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6/c1-12-13(2)24-17-22-11-23-27(17)16(12)26-8-6-25(7-9-26)15-5-3-4-14(10-15)18(19,20)21/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 376.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 651196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).