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

C12H10F3N3O2S — CID 114449375

IUPAC3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-18-11(21-10)16-5-4-7-2-1-3-8(6-7)9(19)20/h1-3,6H,4-5H2,(H,16,18)(H,19,20)
InChIKeyOVFRILISBACDDH-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.91
Rot. Bonds5

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

3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid (PubChem CID 114449375) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
PubChem CID114449375
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-18-11(21-10)16-5-4-7-2-1-3-8(6-7)9(19)20/h1-3,6H,4-5H2,(H,16,18)(H,19,20)
InChIKeyOVFRILISBACDDH-UHFFFAOYSA-N
XLogP2.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid (CID 114449375) is 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
The InChIKey is OVFRILISBACDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-18-11(21-10)16-5-4-7-2-1-3-8(6-7)9(19)20/h1-3,6H,4-5H2,(H,16,18)(H,19,20).
What are the key properties of 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid?
3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 114449375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).