1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine

C20H20F2N4O2S2 — CID 3000048

IUPAC1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1
InChIInChI=1S/C20H20F2N4O2S2/c21-19(22)29-20-24-23-18(26(20)16-9-3-1-4-10-16)15-8-7-11-17(14-15)30(27,28)25-12-5-2-6-13-25/h1,3-4,7-11,14,19H,2,5-6,12-13H2
InChIKeyXVZUMTVNSZCMCF-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.42
Rot. Bonds6

About 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine

1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine (PubChem CID 3000048) has the molecular formula C20H20F2N4O2S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine
PubChem CID3000048
Molecular FormulaC20H20F2N4O2S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1
InChIInChI=1S/C20H20F2N4O2S2/c21-19(22)29-20-24-23-18(26(20)16-9-3-1-4-10-16)15-8-7-11-17(14-15)30(27,28)25-12-5-2-6-13-25/h1,3-4,7-11,14,19H,2,5-6,12-13H2
InChIKeyXVZUMTVNSZCMCF-UHFFFAOYSA-N
XLogP4.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine?
The IUPAC name of 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine (CID 3000048) is 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine is O=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1.
What is the InChIKey of 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine?
The InChIKey is XVZUMTVNSZCMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S2/c21-19(22)29-20-24-23-18(26(20)16-9-3-1-4-10-16)15-8-7-11-17(14-15)30(27,28)25-12-5-2-6-13-25/h1,3-4,7-11,14,19H,2,5-6,12-13H2.
What are the key properties of 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine?
1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine has a molecular weight of 450.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(difluoromethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]sulfonylpiperidine is sourced from PubChem (CID 3000048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).