3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid

C8H10F3N3O2S — CID 114449337

IUPAC3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
SMILESCC(C)C(Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C8H10F3N3O2S/c1-3(2)4(5(15)16)12-7-14-13-6(17-7)8(9,10)11/h3-4H,1-2H3,(H,12,14)(H,15,16)
InChIKeyZHLAIHCWTJCDJV-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.08
Rot. Bonds4

About 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid

3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid (PubChem CID 114449337) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
PubChem CID114449337
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
SMILESCC(C)C(Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C8H10F3N3O2S/c1-3(2)4(5(15)16)12-7-14-13-6(17-7)8(9,10)11/h3-4H,1-2H3,(H,12,14)(H,15,16)
InChIKeyZHLAIHCWTJCDJV-UHFFFAOYSA-N
XLogP2.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid (CID 114449337) is 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid is CC(C)C(Nc1nnc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
The InChIKey is ZHLAIHCWTJCDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-3(2)4(5(15)16)12-7-14-13-6(17-7)8(9,10)11/h3-4H,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid?
3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid is sourced from PubChem (CID 114449337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).