3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine

C16H29N5O2S2 — CID 6489396

IUPAC3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCCn1c(SCCN2CCCC2)nnc1C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H29N5O2S2/c1-3-21-15(14-7-6-10-20(13-14)25(2,22)23)17-18-16(21)24-12-11-19-8-4-5-9-19/h14H,3-13H2,1-2H3
InChIKeyBWLOGECNFRHKMO-UHFFFAOYSA-N
MW387.58 g/mol
LogP1.62
Rot. Bonds7

About 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine

3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 6489396) has the molecular formula C16H29N5O2S2 and a molecular weight of 387.58 g/mol. Its IUPAC name is 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID6489396
Molecular FormulaC16H29N5O2S2
Molecular Weight387.58 g/mol
Exact Mass387.18
IUPAC Name3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCCn1c(SCCN2CCCC2)nnc1C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H29N5O2S2/c1-3-21-15(14-7-6-10-20(13-14)25(2,22)23)17-18-16(21)24-12-11-19-8-4-5-9-19/h14H,3-13H2,1-2H3
InChIKeyBWLOGECNFRHKMO-UHFFFAOYSA-N
XLogP1.62
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (CID 6489396) is 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is CCn1c(SCCN2CCCC2)nnc1C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is BWLOGECNFRHKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2S2/c1-3-21-15(14-7-6-10-20(13-14)25(2,22)23)17-18-16(21)24-12-11-19-8-4-5-9-19/h14H,3-13H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 387.58 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 6489396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).