4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole

C12H17F3N4O2S — CID 121190831

IUPAC4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)4-6-22(20,21)18-5-3-10(7-18)19-8-11(16-17-19)9-1-2-9/h8-10H,1-7H2
InChIKeyNYCYFIVXKNRUIV-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.68
Rot. Bonds5

About 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole

4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole (PubChem CID 121190831) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole
PubChem CID121190831
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)4-6-22(20,21)18-5-3-10(7-18)19-8-11(16-17-19)9-1-2-9/h8-10H,1-7H2
InChIKeyNYCYFIVXKNRUIV-UHFFFAOYSA-N
XLogP1.68
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole?
The IUPAC name of 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole (CID 121190831) is 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole.
What is the SMILES notation for 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole?
The canonical SMILES for 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole is O=S(=O)(CCC(F)(F)F)N1CCC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole?
The InChIKey is NYCYFIVXKNRUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c13-12(14,15)4-6-22(20,21)18-5-3-10(7-18)19-8-11(16-17-19)9-1-2-9/h8-10H,1-7H2.
What are the key properties of 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole?
4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole has a molecular weight of 338.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]triazole is sourced from PubChem (CID 121190831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).