4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole

C21H21FN4O2S — CID 121190809

IUPAC4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C21H21FN4O2S/c22-18-7-3-15(4-8-18)16-5-9-20(10-6-16)29(27,28)25-12-11-19(13-25)26-14-21(23-24-26)17-1-2-17/h3-10,14,17,19H,1-2,11-13H2
InChIKeyYACRKTPTTZCZKE-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.60
Rot. Bonds5

About 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole

4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole (PubChem CID 121190809) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
PubChem CID121190809
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C21H21FN4O2S/c22-18-7-3-15(4-8-18)16-5-9-20(10-6-16)29(27,28)25-12-11-19(13-25)26-14-21(23-24-26)17-1-2-17/h3-10,14,17,19H,1-2,11-13H2
InChIKeyYACRKTPTTZCZKE-UHFFFAOYSA-N
XLogP3.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 121021163
4-cyclopropyl-1-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124725171
4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190782
1-[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
CID 121021159
4-cyclopropyl-1-(1-ethylsulfonylpyrrolidin-3-yl)triazole
CID 121190734
1-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-4-cyclopropyltriazole
CID 121190319
1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
CID 121021160
3-(4-cyclopropyltriazol-1-yl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 121190795
4-cyclopropyl-1-[(3R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892518
4-cyclopropyl-1-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190765
4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121190836
5-fluoro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 43814471

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole (CID 121190809) is 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole is O=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is YACRKTPTTZCZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-18-7-3-15(4-8-18)16-5-9-20(10-6-16)29(27,28)25-12-11-19(13-25)26-14-21(23-24-26)17-1-2-17/h3-10,14,17,19H,1-2,11-13H2.
What are the key properties of 4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 412.49 g/mol, XLogP of 3.60, 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-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 121190809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).