5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole

C16H17ClN6O3S — CID 52915119

IUPAC5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C16H17ClN6O3S/c1-27(24,25)22-8-6-13(7-9-22)23-10-14(19-21-23)15-18-16(26-20-15)11-2-4-12(17)5-3-11/h2-5,10,13H,6-9H2,1H3
InChIKeyMODZAOBMSGGCOW-UHFFFAOYSA-N
MW408.87 g/mol
LogP2.24
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole

5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole (PubChem CID 52915119) has the molecular formula C16H17ClN6O3S and a molecular weight of 408.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
PubChem CID52915119
Molecular FormulaC16H17ClN6O3S
Molecular Weight408.87 g/mol
Exact Mass408.08
IUPAC Name5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C16H17ClN6O3S/c1-27(24,25)22-8-6-13(7-9-22)23-10-14(19-21-23)15-18-16(26-20-15)11-2-4-12(17)5-3-11/h2-5,10,13H,6-9H2,1H3
InChIKeyMODZAOBMSGGCOW-UHFFFAOYSA-N
XLogP2.24
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole (CID 52915119) is 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole is CS(=O)(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is MODZAOBMSGGCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O3S/c1-27(24,25)22-8-6-13(7-9-22)23-10-14(19-21-23)15-18-16(26-20-15)11-2-4-12(17)5-3-11/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 408.87 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[1-(1-methylsulfonylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 52915119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).