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

C7H7ClF3N3O2S — CID 80619561

IUPAC5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1nnc(Cl)s1
InChIInChI=1S/C7H7ClF3N3O2S/c8-6-14-13-5(17-6)4(15)12-1-2-16-3-7(9,10)11/h1-3H2,(H,12,15)
InChIKeyVZLFBLKCFFEENM-UHFFFAOYSA-N
MW289.67 g/mol
LogP1.50
Rot. Bonds5

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

5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619561) has the molecular formula C7H7ClF3N3O2S and a molecular weight of 289.67 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619561
Molecular FormulaC7H7ClF3N3O2S
Molecular Weight289.67 g/mol
Exact Mass288.99
IUPAC Name5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1nnc(Cl)s1
InChIInChI=1S/C7H7ClF3N3O2S/c8-6-14-13-5(17-6)4(15)12-1-2-16-3-7(9,10)11/h1-3H2,(H,12,15)
InChIKeyVZLFBLKCFFEENM-UHFFFAOYSA-N
XLogP1.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 51.50
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 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80619561) is 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCCOCC(F)(F)F)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VZLFBLKCFFEENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O2S/c8-6-14-13-5(17-6)4(15)12-1-2-16-3-7(9,10)11/h1-3H2,(H,12,15).
What are the key properties of 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 289.67 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).