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

C11H20N4O2S2 — CID 126446949

IUPAC(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCS(C)(=O)=O)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C11H20N4O2S2/c1-15-10(9-4-3-5-12-8-9)13-14-11(15)18-6-7-19(2,16)17/h9,12H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyGTSRZKFWUVCCJY-SECBINFHSA-N
MW304.44 g/mol
LogP0.42
Rot. Bonds5

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

(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 126446949) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID126446949
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCS(C)(=O)=O)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C11H20N4O2S2/c1-15-10(9-4-3-5-12-8-9)13-14-11(15)18-6-7-19(2,16)17/h9,12H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyGTSRZKFWUVCCJY-SECBINFHSA-N
XLogP0.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 126446949) is (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(SCCS(C)(=O)=O)nnc1[C@@H]1CCCNC1.
What is the InChIKey of (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is GTSRZKFWUVCCJY-SECBINFHSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-15-10(9-4-3-5-12-8-9)13-14-11(15)18-6-7-19(2,16)17/h9,12H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 304.44 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126446949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).