5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

C20H19ClN6OS — CID 17476955

IUPAC5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccc(Cl)c2)nn1CN1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C20H19ClN6OS/c21-16-5-3-4-15(12-16)19-24-27(20(29)28-19)13-25-10-7-14(8-11-25)18-23-22-17-6-1-2-9-26(17)18/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyKQSPZGRBMKSHAJ-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.41
Rot. Bonds4

About 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 17476955) has the molecular formula C20H19ClN6OS and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID17476955
Molecular FormulaC20H19ClN6OS
Molecular Weight426.93 g/mol
Exact Mass426.10
IUPAC Name5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccc(Cl)c2)nn1CN1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C20H19ClN6OS/c21-16-5-3-4-15(12-16)19-24-27(20(29)28-19)13-25-10-7-14(8-11-25)18-23-22-17-6-1-2-9-26(17)18/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyKQSPZGRBMKSHAJ-UHFFFAOYSA-N
XLogP4.41
TPSA64.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 17476955) is 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cccc(Cl)c2)nn1CN1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is KQSPZGRBMKSHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6OS/c21-16-5-3-4-15(12-16)19-24-27(20(29)28-19)13-25-10-7-14(8-11-25)18-23-22-17-6-1-2-9-26(17)18/h1-6,9,12,14H,7-8,10-11,13H2.
What are the key properties of 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 426.93 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 17476955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).