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

C16H28N4OS — CID 50955483

IUPAC4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine
SMILESCSc1nnc(CC2CCN(CC3CCOCC3)CC2)n1C
InChIInChI=1S/C16H28N4OS/c1-19-15(17-18-16(19)22-2)11-13-3-7-20(8-4-13)12-14-5-9-21-10-6-14/h13-14H,3-12H2,1-2H3
InChIKeyWJXYXCCCZDQWDN-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.22
Rot. Bonds5

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

4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine (PubChem CID 50955483) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine.

Molecular Properties

Compound Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine
PubChem CID50955483
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine
SMILESCSc1nnc(CC2CCN(CC3CCOCC3)CC2)n1C
InChIInChI=1S/C16H28N4OS/c1-19-15(17-18-16(19)22-2)11-13-3-7-20(8-4-13)12-14-5-9-21-10-6-14/h13-14H,3-12H2,1-2H3
InChIKeyWJXYXCCCZDQWDN-UHFFFAOYSA-N
XLogP2.22
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine?
The IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine (CID 50955483) is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine.
What is the SMILES notation for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine?
The canonical SMILES for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine is CSc1nnc(CC2CCN(CC3CCOCC3)CC2)n1C.
What is the InChIKey of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine?
The InChIKey is WJXYXCCCZDQWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-19-15(17-18-16(19)22-2)11-13-3-7-20(8-4-13)12-14-5-9-21-10-6-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine?
4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine has a molecular weight of 324.49 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-ylmethyl)piperidine is sourced from PubChem (CID 50955483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).