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

C11H8F3N3O2S — CID 114449319

IUPAC3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-2-1-3-7(4-6)8(18)19/h1-4H,5H2,(H,15,17)(H,18,19)
InChIKeyIECNUDFHOAMYAD-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.87
Rot. Bonds4

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

3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid (PubChem CID 114449319) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
PubChem CID114449319
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-2-1-3-7(4-6)8(18)19/h1-4H,5H2,(H,15,17)(H,18,19)
InChIKeyIECNUDFHOAMYAD-UHFFFAOYSA-N
XLogP2.87
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic 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-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid (CID 114449319) is 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The InChIKey is IECNUDFHOAMYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-2-1-3-7(4-6)8(18)19/h1-4H,5H2,(H,15,17)(H,18,19).
What are the key properties of 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid has a molecular weight of 303.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 114449319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).