3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol

C16H18N6O4S — CID 53319383

IUPAC3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol
SMILESCS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1
InChIInChI=1S/C16H18N6O4S/c1-27(24,25)21-7-5-12(6-8-21)22-10-14(17-20-22)16-19-18-15(26-16)11-3-2-4-13(23)9-11/h2-4,9-10,12,23H,5-8H2,1H3
InChIKeyUUWGTFKPKKAJIT-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.30
Rot. Bonds4

About 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol

3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 53319383) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol
PubChem CID53319383
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol
SMILESCS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1
InChIInChI=1S/C16H18N6O4S/c1-27(24,25)21-7-5-12(6-8-21)22-10-14(17-20-22)16-19-18-15(26-16)11-3-2-4-13(23)9-11/h2-4,9-10,12,23H,5-8H2,1H3
InChIKeyUUWGTFKPKKAJIT-UHFFFAOYSA-N
XLogP1.30
TPSA127.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol (CID 53319383) is 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol is CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1.
What is the InChIKey of 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is UUWGTFKPKKAJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4S/c1-27(24,25)21-7-5-12(6-8-21)22-10-14(17-20-22)16-19-18-15(26-16)11-3-2-4-13(23)9-11/h2-4,9-10,12,23H,5-8H2,1H3.
What are the key properties of 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol?
3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 390.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 53319383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).