4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine

C14H20F4N4S — CID 96577658

IUPAC4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1c(CC2CCNCC2)nnc1SC[C@@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C14H20F4N4S/c1-22-11(6-9-2-4-19-5-3-9)20-21-12(22)23-8-10-7-13(15,16)14(10,17)18/h9-10,19H,2-8H2,1H3/t10-/m0/s1
InChIKeyNSYYOYWTXFSNHX-JTQLQIEISA-N
MW352.40 g/mol
LogP2.74
Rot. Bonds5

About 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine

4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 96577658) has the molecular formula C14H20F4N4S and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID96577658
Molecular FormulaC14H20F4N4S
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1c(CC2CCNCC2)nnc1SC[C@@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C14H20F4N4S/c1-22-11(6-9-2-4-19-5-3-9)20-21-12(22)23-8-10-7-13(15,16)14(10,17)18/h9-10,19H,2-8H2,1H3/t10-/m0/s1
InChIKeyNSYYOYWTXFSNHX-JTQLQIEISA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (CID 96577658) is 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is Cn1c(CC2CCNCC2)nnc1SC[C@@H]1CC(F)(F)C1(F)F.
What is the InChIKey of 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is NSYYOYWTXFSNHX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20F4N4S/c1-22-11(6-9-2-4-19-5-3-9)20-21-12(22)23-8-10-7-13(15,16)14(10,17)18/h9-10,19H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 352.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-[[(1R)-2,2,3,3-tetrafluorocyclobutyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 96577658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).