2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C11H19N5O2S — CID 3212980

IUPAC2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOCCCn1nnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C11H19N5O2S/c1-18-8-4-7-16-11(12-13-14-16)19-9-10(17)15-5-2-3-6-15/h2-9H2,1H3
InChIKeyQAOLDMCNJJSITG-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.42
Rot. Bonds7

About 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 3212980) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID3212980
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOCCCn1nnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C11H19N5O2S/c1-18-8-4-7-16-11(12-13-14-16)19-9-10(17)15-5-2-3-6-15/h2-9H2,1H3
InChIKeyQAOLDMCNJJSITG-UHFFFAOYSA-N
XLogP0.42
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 3212980) is 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is COCCCn1nnnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is QAOLDMCNJJSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-18-8-4-7-16-11(12-13-14-16)19-9-10(17)15-5-2-3-6-15/h2-9H2,1H3.
What are the key properties of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 285.37 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3212980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).