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

C9H12F3N3O2S — CID 107304282

IUPAC2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-3-5(2)15(4-6(16)17)8-13-7(14-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyUFYGFTSYJNZRHY-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.25
Rot. Bonds5

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

2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid (PubChem CID 107304282) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
PubChem CID107304282
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-3-5(2)15(4-6(16)17)8-13-7(14-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyUFYGFTSYJNZRHY-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 14749035
Ethyl 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 19019766
2-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258161
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258403
2-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258561
2-[(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258566
2-[(3-Propyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258651
2-[(3-Ethyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258981
2-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304255
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid
CID 107304271
2-[Cyclopropylmethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304274

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid (CID 107304282) is 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid is CCC(C)N(CC(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The InChIKey is UFYGFTSYJNZRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-3-5(2)15(4-6(16)17)8-13-7(14-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid has a molecular weight of 283.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid is sourced from PubChem (CID 107304282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).