1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one

C14H19N5O3S — CID 95798444

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one
SMILESCCS(=O)(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C14H19N5O3S/c1-2-23(21,22)17-10-8-13(9-11-17)19-14(20)18(15-16-19)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyZYTHHYJLMOAPGL-UHFFFAOYSA-N
MW337.41 g/mol
LogP0.42
Rot. Bonds4

About 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one

1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one (PubChem CID 95798444) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one
PubChem CID95798444
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one
SMILESCCS(=O)(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C14H19N5O3S/c1-2-23(21,22)17-10-8-13(9-11-17)19-14(20)18(15-16-19)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyZYTHHYJLMOAPGL-UHFFFAOYSA-N
XLogP0.42
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one (CID 95798444) is 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one is CCS(=O)(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one?
The InChIKey is ZYTHHYJLMOAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-2-23(21,22)17-10-8-13(9-11-17)19-14(20)18(15-16-19)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one?
1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one has a molecular weight of 337.41 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one is sourced from PubChem (CID 95798444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).