ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate

C12H9F3N2O3S — CID 16756983

IUPACethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)ns1
InChIInChI=1S/C12H9F3N2O3S/c1-2-19-11(18)10-16-9(17-21-10)7-3-5-8(6-4-7)20-12(13,14)15/h3-6H,2H2,1H3
InChIKeyCMJCUONRCZDANN-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.28
Rot. Bonds4

About ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate

ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate (PubChem CID 16756983) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
PubChem CID16756983
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Nameethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)ns1
InChIInChI=1S/C12H9F3N2O3S/c1-2-19-11(18)10-16-9(17-21-10)7-3-5-8(6-4-7)20-12(13,14)15/h3-6H,2H2,1H3
InChIKeyCMJCUONRCZDANN-UHFFFAOYSA-N
XLogP3.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate (CID 16756983) is ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)ns1.
What is the InChIKey of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is CMJCUONRCZDANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-2-19-11(18)10-16-9(17-21-10)7-3-5-8(6-4-7)20-12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 16756983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).