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

C9H12F3N3O2S — CID 114449398

IUPAC3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid
SMILESCC(C)C(CNc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-4(2)5(6(16)17)3-13-8-15-14-7(18-8)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyUYVBBHNAZFGSDG-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.33
Rot. Bonds5

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

3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid (PubChem CID 114449398) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid
PubChem CID114449398
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid
SMILESCC(C)C(CNc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-4(2)5(6(16)17)3-13-8-15-14-7(18-8)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyUYVBBHNAZFGSDG-UHFFFAOYSA-N
XLogP2.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid (CID 114449398) is 3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid is CC(C)C(CNc1nnc(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]methyl]butanoic acid?
The InChIKey is UYVBBHNAZFGSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-4(2)5(6(16)17)3-13-8-15-14-7(18-8)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid?
3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.33, 5 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]methyl]butanoic acid is sourced from PubChem (CID 114449398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).