5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C16H17FN6OS — CID 166296596

IUPAC5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1cccc(-c2nc(CSc3nncn3C3CCNCC3)no2)c1
InChIInChI=1S/C16H17FN6OS/c17-12-3-1-2-11(8-12)15-20-14(22-24-15)9-25-16-21-19-10-23(16)13-4-6-18-7-5-13/h1-3,8,10,13,18H,4-7,9H2
InChIKeyGLQAMUVNIPMPBF-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.68
Rot. Bonds5

About 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 166296596) has the molecular formula C16H17FN6OS and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID166296596
Molecular FormulaC16H17FN6OS
Molecular Weight360.42 g/mol
Exact Mass360.12
IUPAC Name5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1cccc(-c2nc(CSc3nncn3C3CCNCC3)no2)c1
InChIInChI=1S/C16H17FN6OS/c17-12-3-1-2-11(8-12)15-20-14(22-24-15)9-25-16-21-19-10-23(16)13-4-6-18-7-5-13/h1-3,8,10,13,18H,4-7,9H2
InChIKeyGLQAMUVNIPMPBF-UHFFFAOYSA-N
XLogP2.68
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 166296596) is 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is Fc1cccc(-c2nc(CSc3nncn3C3CCNCC3)no2)c1.
What is the InChIKey of 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is GLQAMUVNIPMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6OS/c17-12-3-1-2-11(8-12)15-20-14(22-24-15)9-25-16-21-19-10-23(16)13-4-6-18-7-5-13/h1-3,8,10,13,18H,4-7,9H2.
What are the key properties of 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 360.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3-[(4-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166296596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).