4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine

C17H19F3N4O2S — CID 91904987

IUPAC4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2cnnc2C2CC2)CC1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)13-2-1-3-15(10-13)27(25,26)23-8-6-14(7-9-23)24-11-21-22-16(24)12-4-5-12/h1-3,10-12,14H,4-9H2
InChIKeyDVBKFWUNFWJCQG-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.20
Rot. Bonds4

About 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine

4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 91904987) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID91904987
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2cnnc2C2CC2)CC1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)13-2-1-3-15(10-13)27(25,26)23-8-6-14(7-9-23)24-11-21-22-16(24)12-4-5-12/h1-3,10-12,14H,4-9H2
InChIKeyDVBKFWUNFWJCQG-UHFFFAOYSA-N
XLogP3.20
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 91904987) is 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2cnnc2C2CC2)CC1.
What is the InChIKey of 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is DVBKFWUNFWJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c18-17(19,20)13-2-1-3-15(10-13)27(25,26)23-8-6-14(7-9-23)24-11-21-22-16(24)12-4-5-12/h1-3,10-12,14H,4-9H2.
What are the key properties of 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine?
4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 400.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 91904987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).