5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole

C11H13N5OS2 — CID 139029544

IUPAC5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
SMILESCCCSCc1nnc2sc(-c3cc(C)on3)nn12
InChIInChI=1S/C11H13N5OS2/c1-3-4-18-6-9-12-13-11-16(9)14-10(19-11)8-5-7(2)17-15-8/h5H,3-4,6H2,1-2H3
InChIKeyNPQCPCRRSUFHQI-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.79
Rot. Bonds5

About 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole

5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole (PubChem CID 139029544) has the molecular formula C11H13N5OS2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
PubChem CID139029544
Molecular FormulaC11H13N5OS2
Molecular Weight295.39 g/mol
Exact Mass295.06
IUPAC Name5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
SMILESCCCSCc1nnc2sc(-c3cc(C)on3)nn12
InChIInChI=1S/C11H13N5OS2/c1-3-4-18-6-9-12-13-11-16(9)14-10(19-11)8-5-7(2)17-15-8/h5H,3-4,6H2,1-2H3
InChIKeyNPQCPCRRSUFHQI-UHFFFAOYSA-N
XLogP2.79
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole (CID 139029544) is 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole is CCCSCc1nnc2sc(-c3cc(C)on3)nn12.
What is the InChIKey of 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The InChIKey is NPQCPCRRSUFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS2/c1-3-4-18-6-9-12-13-11-16(9)14-10(19-11)8-5-7(2)17-15-8/h5H,3-4,6H2,1-2H3.
What are the key properties of 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole has a molecular weight of 295.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole is sourced from PubChem (CID 139029544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).