5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C12H17F3N4 — CID 90016776

IUPAC5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C12H17F3N4/c1-9(2)7-10-16-11(18-5-3-4-6-18)17-19(10)8-12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyZEQIBGXOJFGAHH-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.86
Rot. Bonds3

About 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 90016776) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID90016776
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Name5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C12H17F3N4/c1-9(2)7-10-16-11(18-5-3-4-6-18)17-19(10)8-12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyZEQIBGXOJFGAHH-UHFFFAOYSA-N
XLogP2.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 90016776) is 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)=Cc1nc(N2CCCC2)nn1CC(F)(F)F.
What is the InChIKey of 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is ZEQIBGXOJFGAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4/c1-9(2)7-10-16-11(18-5-3-4-6-18)17-19(10)8-12(13,14)15/h7H,3-6,8H2,1-2H3.
What are the key properties of 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 274.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 90016776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).