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

C15H17N5O2S — CID 644826

IUPAC2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(=O)c1cccc(-n2nnnc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H17N5O2S/c1-11(21)12-5-4-6-13(9-12)20-15(16-17-18-20)23-10-14(22)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyGPQBBXCWYIUSAS-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.58
Rot. Bonds5

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

2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 644826) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID644826
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(=O)c1cccc(-n2nnnc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H17N5O2S/c1-11(21)12-5-4-6-13(9-12)20-15(16-17-18-20)23-10-14(22)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyGPQBBXCWYIUSAS-UHFFFAOYSA-N
XLogP1.58
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 644826) is 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is CC(=O)c1cccc(-n2nnnc2SCC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GPQBBXCWYIUSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-11(21)12-5-4-6-13(9-12)20-15(16-17-18-20)23-10-14(22)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 331.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 644826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).