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

C11H8F3N3O2S — CID 114449295

IUPAC4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-1-3-7(4-2-6)8(18)19/h1-4H,5H2,(H,15,17)(H,18,19)
InChIKeyWPMBMFGHBQFWJM-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.87
Rot. Bonds4

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

4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid (PubChem CID 114449295) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
PubChem CID114449295
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-1-3-7(4-2-6)8(18)19/h1-4H,5H2,(H,15,17)(H,18,19)
InChIKeyWPMBMFGHBQFWJM-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid (CID 114449295) is 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The InChIKey is WPMBMFGHBQFWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-1-3-7(4-2-6)8(18)19/h1-4H,5H2,(H,15,17)(H,18,19).
What are the key properties of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
4-[[[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 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 114449295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).