1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole

C19H17F3N4O2S — CID 99987995

IUPAC1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)16-3-1-2-15(12-16)14-4-6-18(7-5-14)29(27,28)25-10-8-17(13-25)26-11-9-23-24-26/h1-7,9,11-12,17H,8,10,13H2/t17-/m0/s1
InChIKeyBXXZIBQKQVVPKT-KRWDZBQOSA-N
MW422.43 g/mol
LogP3.60
Rot. Bonds4

About 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole

1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole (PubChem CID 99987995) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole
PubChem CID99987995
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)16-3-1-2-15(12-16)14-4-6-18(7-5-14)29(27,28)25-10-8-17(13-25)26-11-9-23-24-26/h1-7,9,11-12,17H,8,10,13H2/t17-/m0/s1
InChIKeyBXXZIBQKQVVPKT-KRWDZBQOSA-N
XLogP3.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole (CID 99987995) is 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole is O=S(=O)(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is BXXZIBQKQVVPKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-19(21,22)16-3-1-2-15(12-16)14-4-6-18(7-5-14)29(27,28)25-10-8-17(13-25)26-11-9-23-24-26/h1-7,9,11-12,17H,8,10,13H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole?
1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 422.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 99987995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).