3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole

C9H12F2N4 — CID 141381936

IUPAC3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole
SMILESC=Cc1nc(N2CCC(F)(F)C2)nn1C
InChIInChI=1S/C9H12F2N4/c1-3-7-12-8(13-14(7)2)15-5-4-9(10,11)6-15/h3H,1,4-6H2,2H3
InChIKeyFWIYLFGMWJNBCS-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.30
Rot. Bonds2

About 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole

3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole (PubChem CID 141381936) has the molecular formula C9H12F2N4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole
PubChem CID141381936
Molecular FormulaC9H12F2N4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole
SMILESC=Cc1nc(N2CCC(F)(F)C2)nn1C
InChIInChI=1S/C9H12F2N4/c1-3-7-12-8(13-14(7)2)15-5-4-9(10,11)6-15/h3H,1,4-6H2,2H3
InChIKeyFWIYLFGMWJNBCS-UHFFFAOYSA-N
XLogP1.30
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(5-butan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
CID 119051748
5-(2-methyl-prop enyl)-3-pyrrolidin-1-yl-1-(2,2,2-trifluoro-ethyl)-1H-[1,2,4]triazole
CID 90016776
1-(2,2-Difluoroethyl)-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole
CID 90016966
5-(2-Methylprop-1-enyl)-3-pyrrolidin-1-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 123408888
3-(3,3-Difluoroazetidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole
CID 141381924
1-(2,2-Difluoroethyl)-5-ethenyl-3-pyrrolidin-1-yl-1,2,4-triazole
CID 141381938
5-Ethenyl-3-(3-fluoropyrrolidin-1-yl)-1-methyl-1,2,4-triazole
CID 141381952
1-Methyl-5-[3-prop-1-enyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]tetrazole
CID 141419524
1-Methyl-5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1,2,4-triazole;1,1,1-trifluoroethane
CID 145675773
5-(Difluoromethyl)-3-ethenyl-1-methyl-1,2,4-triazole
CID 169809302
5-Ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 171542259
5-Ethenyl-1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 171723580

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole (CID 141381936) is 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole is C=Cc1nc(N2CCC(F)(F)C2)nn1C.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole?
The InChIKey is FWIYLFGMWJNBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4/c1-3-7-12-8(13-14(7)2)15-5-4-9(10,11)6-15/h3H,1,4-6H2,2H3.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole?
3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole has a molecular weight of 214.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)-5-ethenyl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 141381936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).