2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C11H19N5OS — CID 3212940

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCCCn1nnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C11H19N5OS/c1-2-3-8-16-11(12-13-14-16)18-9-10(17)15-6-4-5-7-15/h2-9H2,1H3
InChIKeyYHQCTGLNSJBZFU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.19
Rot. Bonds6

About 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 3212940) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID3212940
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCCCCn1nnnc1SCC(=O)N1CCCC1
InChIInChI=1S/C11H19N5OS/c1-2-3-8-16-11(12-13-14-16)18-9-10(17)15-6-4-5-7-15/h2-9H2,1H3
InChIKeyYHQCTGLNSJBZFU-UHFFFAOYSA-N
XLogP1.19
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 3212940) is 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone is CCCCn1nnnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is YHQCTGLNSJBZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-2-3-8-16-11(12-13-14-16)18-9-10(17)15-6-4-5-7-15/h2-9H2,1H3.
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 269.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3212940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).