3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide

C13H12F3N3O2S — CID 138020944

IUPAC3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1nc(-c2ccccc2)ns1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)8-21-7-6-17-11(20)12-18-10(19-22-12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,20)
InChIKeyMZYDMYZNOBJWSB-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.51
Rot. Bonds6

About 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide

3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide (PubChem CID 138020944) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide
PubChem CID138020944
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1nc(-c2ccccc2)ns1
InChIInChI=1S/C13H12F3N3O2S/c14-13(15,16)8-21-7-6-17-11(20)12-18-10(19-22-12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,20)
InChIKeyMZYDMYZNOBJWSB-UHFFFAOYSA-N
XLogP2.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide (CID 138020944) is 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide is O=C(NCCOCC(F)(F)F)c1nc(-c2ccccc2)ns1.
What is the InChIKey of 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide?
The InChIKey is MZYDMYZNOBJWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c14-13(15,16)8-21-7-6-17-11(20)12-18-10(19-22-12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,20).
What are the key properties of 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide?
3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole-5-carboxamide is sourced from PubChem (CID 138020944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).