N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide

C11H7ClF3N3OS — CID 603022

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C(F)(F)F
InChIInChI=1S/C11H7ClF3N3OS/c12-7-3-1-6(2-4-7)5-8-17-18-10(20-8)16-9(19)11(13,14)15/h1-4H,5H2,(H,16,18,19)
InChIKeyAALYCCLIKPWDIN-UHFFFAOYSA-N
MW321.71 g/mol
LogP3.28
Rot. Bonds3

About N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 603022) has the molecular formula C11H7ClF3N3OS and a molecular weight of 321.71 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID603022
Molecular FormulaC11H7ClF3N3OS
Molecular Weight321.71 g/mol
Exact Mass321.00
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C(F)(F)F
InChIInChI=1S/C11H7ClF3N3OS/c12-7-3-1-6(2-4-7)5-8-17-18-10(20-8)16-9(19)11(13,14)15/h1-4H,5H2,(H,16,18,19)
InChIKeyAALYCCLIKPWDIN-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide (CID 603022) is N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide is O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C(F)(F)F.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is AALYCCLIKPWDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3OS/c12-7-3-1-6(2-4-7)5-8-17-18-10(20-8)16-9(19)11(13,14)15/h1-4H,5H2,(H,16,18,19).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 321.71 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).