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

C15H24F2N4S — CID 121496564

IUPAC3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCC2CCC(F)(F)CC2)nnc1C1CCCNC1
InChIInChI=1S/C15H24F2N4S/c1-21-13(12-3-2-8-18-9-12)19-20-14(21)22-10-11-4-6-15(16,17)7-5-11/h11-12,18H,2-10H2,1H3
InChIKeyFYXPVTRUPHZGBT-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.20
Rot. Bonds4

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

3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 121496564) has the molecular formula C15H24F2N4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID121496564
Molecular FormulaC15H24F2N4S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC Name3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCC2CCC(F)(F)CC2)nnc1C1CCCNC1
InChIInChI=1S/C15H24F2N4S/c1-21-13(12-3-2-8-18-9-12)19-20-14(21)22-10-11-4-6-15(16,17)7-5-11/h11-12,18H,2-10H2,1H3
InChIKeyFYXPVTRUPHZGBT-UHFFFAOYSA-N
XLogP3.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 121496564) is 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is Cn1c(SCC2CCC(F)(F)CC2)nnc1C1CCCNC1.
What is the InChIKey of 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is FYXPVTRUPHZGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N4S/c1-21-13(12-3-2-8-18-9-12)19-20-14(21)22-10-11-4-6-15(16,17)7-5-11/h11-12,18H,2-10H2,1H3.
What are the key properties of 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 330.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4,4-difluorocyclohexyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 121496564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).