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

C9H12F3N3O2S — CID 107304404

IUPAC3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
SMILESCCC(CNc1nc(C(F)(F)F)ns1)CC(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-2-5(3-6(16)17)4-13-8-14-7(15-18-8)9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyGYNCSQBJYICNNA-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.47
Rot. Bonds6

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

3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid (PubChem CID 107304404) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
PubChem CID107304404
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
SMILESCCC(CNc1nc(C(F)(F)F)ns1)CC(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-2-5(3-6(16)17)4-13-8-14-7(15-18-8)9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyGYNCSQBJYICNNA-UHFFFAOYSA-N
XLogP2.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304260
7-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
CID 107304261
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304273
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
4-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304306
4-Methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304311
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304320
2-Cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304321
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
CID 107304328
5-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304344
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
4-Ethyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304351

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid (CID 107304404) is 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid is CCC(CNc1nc(C(F)(F)F)ns1)CC(=O)O.
What is the InChIKey of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
The InChIKey is GYNCSQBJYICNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-2-5(3-6(16)17)4-13-8-14-7(15-18-8)9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid is sourced from PubChem (CID 107304404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).