methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate

C7H6N4O3S — CID 142391633

IUPACmethyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2nc(C)no2)s1
InChIInChI=1S/C7H6N4O3S/c1-3-8-4(14-11-3)5-9-10-6(15-5)7(12)13-2/h1-2H3
InChIKeyYMCUAEGSMXSLPG-UHFFFAOYSA-N
MW226.22 g/mol
LogP0.68
Rot. Bonds2

About methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate

methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 142391633) has the molecular formula C7H6N4O3S and a molecular weight of 226.22 g/mol. Its IUPAC name is methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID142391633
Molecular FormulaC7H6N4O3S
Molecular Weight226.22 g/mol
Exact Mass226.02
IUPAC Namemethyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2nc(C)no2)s1
InChIInChI=1S/C7H6N4O3S/c1-3-8-4(14-11-3)5-9-10-6(15-5)7(12)13-2/h1-2H3
InChIKeyYMCUAEGSMXSLPG-UHFFFAOYSA-N
XLogP0.68
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate (CID 142391633) is methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(-c2nc(C)no2)s1.
What is the InChIKey of methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is YMCUAEGSMXSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S/c1-3-8-4(14-11-3)5-9-10-6(15-5)7(12)13-2/h1-2H3.
What are the key properties of methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 226.22 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 142391633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).