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

C9H12N4O3S — CID 142391685

IUPACethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCC.COC(=O)c1nnc(-c2nc(C)no2)s1
InChIInChI=1S/C7H6N4O3S.C2H6/c1-3-8-4(14-11-3)5-9-10-6(15-5)7(12)13-2;1-2/h1-2H3;1-2H3
InChIKeyXEADACCDEUHJSV-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.71
Rot. Bonds2

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

ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 142391685) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID142391685
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Nameethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCC.COC(=O)c1nnc(-c2nc(C)no2)s1
InChIInChI=1S/C7H6N4O3S.C2H6/c1-3-8-4(14-11-3)5-9-10-6(15-5)7(12)13-2;1-2/h1-2H3;1-2H3
InChIKeyXEADACCDEUHJSV-UHFFFAOYSA-N
XLogP1.71
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate (CID 142391685) is ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate is CC.COC(=O)c1nnc(-c2nc(C)no2)s1.
What is the InChIKey of ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is XEADACCDEUHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S.C2H6/c1-3-8-4(14-11-3)5-9-10-6(15-5)7(12)13-2;1-2/h1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate?
ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 256.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 142391685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).