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

C16H22N4O2S2 — CID 126428472

IUPAC(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCS(=O)(=O)c2ccccc2)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C16H22N4O2S2/c1-20-15(13-6-5-9-17-12-13)18-19-16(20)23-10-11-24(21,22)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12H2,1H3/t13-/m1/s1
InChIKeyWPVFSWMPFHAYLT-CYBMUJFWSA-N
MW366.51 g/mol
LogP1.85
Rot. Bonds6

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

(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126428472) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126428472
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCS(=O)(=O)c2ccccc2)nnc1[C@@H]1CCCNC1
InChIInChI=1S/C16H22N4O2S2/c1-20-15(13-6-5-9-17-12-13)18-19-16(20)23-10-11-24(21,22)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12H2,1H3/t13-/m1/s1
InChIKeyWPVFSWMPFHAYLT-CYBMUJFWSA-N
XLogP1.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 126428472) is (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is Cn1c(SCCS(=O)(=O)c2ccccc2)nnc1[C@@H]1CCCNC1.
What is the InChIKey of (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is WPVFSWMPFHAYLT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-20-15(13-6-5-9-17-12-13)18-19-16(20)23-10-11-24(21,22)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 366.51 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126428472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).