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

C13H19F3N4 — CID 123408888

IUPAC5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)nn1CCC(F)(F)F
InChIInChI=1S/C13H19F3N4/c1-10(2)9-11-17-12(19-6-3-4-7-19)18-20(11)8-5-13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyHNWAROKQRZDPRH-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.25
Rot. Bonds4

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

5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 123408888) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID123408888
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC Name5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)nn1CCC(F)(F)F
InChIInChI=1S/C13H19F3N4/c1-10(2)9-11-17-12(19-6-3-4-7-19)18-20(11)8-5-13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyHNWAROKQRZDPRH-UHFFFAOYSA-N
XLogP3.25
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.25
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-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 123408888) is 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole is CC(C)=Cc1nc(N2CCCC2)nn1CCC(F)(F)F.
What is the InChIKey of 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is HNWAROKQRZDPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4/c1-10(2)9-11-17-12(19-6-3-4-7-19)18-20(11)8-5-13(14,15)16/h9H,3-8H2,1-2H3.
What are the key properties of 5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole?
5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 288.32 g/mol, XLogP of 3.25, 4 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-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 123408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).