5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide

C8H9ClF3N3OS — CID 115517942

IUPAC5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCCC(F)(F)F)c1nnc(Cl)s1
InChIInChI=1S/C8H9ClF3N3OS/c9-7-15-14-6(17-7)5(16)13-4-2-1-3-8(10,11)12/h1-4H2,(H,13,16)
InChIKeyVJGUACICUOBBKB-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.65
Rot. Bonds5

About 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 115517942) has the molecular formula C8H9ClF3N3OS and a molecular weight of 287.69 g/mol. Its IUPAC name is 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID115517942
Molecular FormulaC8H9ClF3N3OS
Molecular Weight287.69 g/mol
Exact Mass287.01
IUPAC Name5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCCC(F)(F)F)c1nnc(Cl)s1
InChIInChI=1S/C8H9ClF3N3OS/c9-7-15-14-6(17-7)5(16)13-4-2-1-3-8(10,11)12/h1-4H2,(H,13,16)
InChIKeyVJGUACICUOBBKB-UHFFFAOYSA-N
XLogP2.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide (CID 115517942) is 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NCCCCC(F)(F)F)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VJGUACICUOBBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3OS/c9-7-15-14-6(17-7)5(16)13-4-2-1-3-8(10,11)12/h1-4H2,(H,13,16).
What are the key properties of 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 287.69 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5,5,5-trifluoropentyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 115517942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).