1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine

C16H22N4O2S2 — CID 1173404

IUPAC1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
SMILESCCn1c(SC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C16H22N4O2S2/c1-3-20-15(17-18-16(20)23-2)13-7-9-14(10-8-13)24(21,22)19-11-5-4-6-12-19/h7-10H,3-6,11-12H2,1-2H3
InChIKeyKLXFIRDCRNPZTB-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.86
Rot. Bonds5

About 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine

1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine (PubChem CID 1173404) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
PubChem CID1173404
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
SMILESCCn1c(SC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C16H22N4O2S2/c1-3-20-15(17-18-16(20)23-2)13-7-9-14(10-8-13)24(21,22)19-11-5-4-6-12-19/h7-10H,3-6,11-12H2,1-2H3
InChIKeyKLXFIRDCRNPZTB-UHFFFAOYSA-N
XLogP2.86
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine (CID 1173404) is 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine is CCn1c(SC)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
The InChIKey is KLXFIRDCRNPZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-3-20-15(17-18-16(20)23-2)13-7-9-14(10-8-13)24(21,22)19-11-5-4-6-12-19/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine?
1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine has a molecular weight of 366.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 1173404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).