3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H20N4OS — CID 62882208

IUPAC3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC2CCNCC2)n[nH]c1=O
InChIInChI=1S/C11H20N4OS/c1-8(2)15-10(16)13-14-11(15)17-7-9-3-5-12-6-4-9/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyRPAJJGHEMDTMOD-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.24
Rot. Bonds4

About 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882208) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882208
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC2CCNCC2)n[nH]c1=O
InChIInChI=1S/C11H20N4OS/c1-8(2)15-10(16)13-14-11(15)17-7-9-3-5-12-6-4-9/h8-9,12H,3-7H2,1-2H3,(H,13,16)
InChIKeyRPAJJGHEMDTMOD-UHFFFAOYSA-N
XLogP1.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882208) is 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCC2CCNCC2)n[nH]c1=O.
What is the InChIKey of 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is RPAJJGHEMDTMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-8(2)15-10(16)13-14-11(15)17-7-9-3-5-12-6-4-9/h8-9,12H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 256.37 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).