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

C12H18F2N4 — CID 90016966

IUPAC1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)nn1CC(F)F
InChIInChI=1S/C12H18F2N4/c1-9(2)7-11-15-12(17-5-3-4-6-17)16-18(11)8-10(13)14/h7,10H,3-6,8H2,1-2H3
InChIKeyCLPRPULQWXIFQS-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.57
Rot. Bonds4

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

1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 90016966) has the molecular formula C12H18F2N4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID90016966
Molecular FormulaC12H18F2N4
Molecular Weight256.30 g/mol
Exact Mass256.15
IUPAC Name1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole
SMILESCC(C)=Cc1nc(N2CCCC2)nn1CC(F)F
InChIInChI=1S/C12H18F2N4/c1-9(2)7-11-15-12(17-5-3-4-6-17)16-18(11)8-10(13)14/h7,10H,3-6,8H2,1-2H3
InChIKeyCLPRPULQWXIFQS-UHFFFAOYSA-N
XLogP2.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole (CID 90016966) is 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole is CC(C)=Cc1nc(N2CCCC2)nn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is CLPRPULQWXIFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4/c1-9(2)7-11-15-12(17-5-3-4-6-17)16-18(11)8-10(13)14/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole?
1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 256.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 90016966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).