3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine

C13H24N4O2S2 — CID 6489397

IUPAC3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
SMILESCCSc1nnc(C2CCCN(S(C)(=O)=O)C2)n1C(C)C
InChIInChI=1S/C13H24N4O2S2/c1-5-20-13-15-14-12(17(13)10(2)3)11-7-6-8-16(9-11)21(4,18)19/h10-11H,5-9H2,1-4H3
InChIKeySSIZECRLFPAFRP-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.11
Rot. Bonds5

About 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine

3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine (PubChem CID 6489397) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
PubChem CID6489397
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
SMILESCCSc1nnc(C2CCCN(S(C)(=O)=O)C2)n1C(C)C
InChIInChI=1S/C13H24N4O2S2/c1-5-20-13-15-14-12(17(13)10(2)3)11-7-6-8-16(9-11)21(4,18)19/h10-11H,5-9H2,1-4H3
InChIKeySSIZECRLFPAFRP-UHFFFAOYSA-N
XLogP2.11
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
The IUPAC name of 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine (CID 6489397) is 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
The canonical SMILES for 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine is CCSc1nnc(C2CCCN(S(C)(=O)=O)C2)n1C(C)C.
What is the InChIKey of 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
The InChIKey is SSIZECRLFPAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-5-20-13-15-14-12(17(13)10(2)3)11-7-6-8-16(9-11)21(4,18)19/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine has a molecular weight of 332.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 6489397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).