1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine

C12H22N4O2S — CID 77080429

IUPAC1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine
SMILESCCn1ncnc1CN1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C12H22N4O2S/c1-3-16-12(13-10-14-16)8-15-6-4-5-11(7-15)9-19(2,17)18/h10-11H,3-9H2,1-2H3
InChIKeyPZZOQMDWIGKTSN-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.55
Rot. Bonds5

About 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine

1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine (PubChem CID 77080429) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine.

Molecular Properties

Compound Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine
PubChem CID77080429
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine
SMILESCCn1ncnc1CN1CCCC(CS(C)(=O)=O)C1
InChIInChI=1S/C12H22N4O2S/c1-3-16-12(13-10-14-16)8-15-6-4-5-11(7-15)9-19(2,17)18/h10-11H,3-9H2,1-2H3
InChIKeyPZZOQMDWIGKTSN-UHFFFAOYSA-N
XLogP0.55
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
The IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine (CID 77080429) is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine.
What is the SMILES notation for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
The canonical SMILES for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine is CCn1ncnc1CN1CCCC(CS(C)(=O)=O)C1.
What is the InChIKey of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
The InChIKey is PZZOQMDWIGKTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-3-16-12(13-10-14-16)8-15-6-4-5-11(7-15)9-19(2,17)18/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine?
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine has a molecular weight of 286.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methylsulfonylmethyl)piperidine is sourced from PubChem (CID 77080429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).