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

C16H30N5O2S2+ — CID 7451230

IUPAC(3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCCn1c(SCC[NH+]2CCCC2)nnc1[C@@H]1CCCN(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/p+1/t14-/m1/s1
InChIKeyBWLOGECNFRHKMO-CQSZACIVSA-O
MW388.58 g/mol
LogP0.21
Rot. Bonds7

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

(3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 7451230) has the molecular formula C16H30N5O2S2+ and a molecular weight of 388.58 g/mol. Its IUPAC name is (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name(3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID7451230
Molecular FormulaC16H30N5O2S2+
Molecular Weight388.58 g/mol
Exact Mass388.18
IUPAC Name(3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCCn1c(SCC[NH+]2CCCC2)nnc1[C@@H]1CCCN(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/p+1/t14-/m1/s1
InChIKeyBWLOGECNFRHKMO-CQSZACIVSA-O
XLogP0.21
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (CID 7451230) is (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is CCn1c(SCC[NH+]2CCCC2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is BWLOGECNFRHKMO-CQSZACIVSA-O. 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/p+1/t14-/m1/s1.
What are the key properties of (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
(3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 388.58 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-ethyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 7451230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).