2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone

C13H15FN4OS — CID 3212937

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1ccccc1F
InChIInChI=1S/C13H15FN4OS/c1-2-3-8-18-13(15-16-17-18)20-9-12(19)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9H2,1H3
InChIKeyFAEHESHLYJZDBE-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.59
Rot. Bonds7

About 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone

2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone (PubChem CID 3212937) has the molecular formula C13H15FN4OS and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
PubChem CID3212937
Molecular FormulaC13H15FN4OS
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1ccccc1F
InChIInChI=1S/C13H15FN4OS/c1-2-3-8-18-13(15-16-17-18)20-9-12(19)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9H2,1H3
InChIKeyFAEHESHLYJZDBE-UHFFFAOYSA-N
XLogP2.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.59
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-(2-fluorophenyl)ethanone?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone (CID 3212937) is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone is CCCCn1nnnc1SCC(=O)c1ccccc1F.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone?
The InChIKey is FAEHESHLYJZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-2-3-8-18-13(15-16-17-18)20-9-12(19)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone?
2-(1-butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone has a molecular weight of 294.35 g/mol, XLogP of 2.59, 7 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-(2-fluorophenyl)ethanone is sourced from PubChem (CID 3212937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).