5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C15H19F3N6 — CID 42589501

IUPAC5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC=C(C)CN1CCN(c2cc(C)nc3nc(C(F)(F)F)nn23)CC1
InChIInChI=1S/C15H19F3N6/c1-10(2)9-22-4-6-23(7-5-22)12-8-11(3)19-14-20-13(15(16,17)18)21-24(12)14/h8H,1,4-7,9H2,2-3H3
InChIKeyHGOGLMUPJRAKPW-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.15
Rot. Bonds3

About 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 42589501) has the molecular formula C15H19F3N6 and a molecular weight of 340.35 g/mol. Its IUPAC name is 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID42589501
Molecular FormulaC15H19F3N6
Molecular Weight340.35 g/mol
Exact Mass340.16
IUPAC Name5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC=C(C)CN1CCN(c2cc(C)nc3nc(C(F)(F)F)nn23)CC1
InChIInChI=1S/C15H19F3N6/c1-10(2)9-22-4-6-23(7-5-22)12-8-11(3)19-14-20-13(15(16,17)18)21-24(12)14/h8H,1,4-7,9H2,2-3H3
InChIKeyHGOGLMUPJRAKPW-UHFFFAOYSA-N
XLogP2.15
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 42589501) is 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is C=C(C)CN1CCN(c2cc(C)nc3nc(C(F)(F)F)nn23)CC1.
What is the InChIKey of 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HGOGLMUPJRAKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6/c1-10(2)9-22-4-6-23(7-5-22)12-8-11(3)19-14-20-13(15(16,17)18)21-24(12)14/h8H,1,4-7,9H2,2-3H3.
What are the key properties of 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 340.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 42589501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).