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

C9H12F3N3O2S — CID 107304385

IUPAC2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-8(2,3)15(4-5(16)17)7-13-6(14-18-7)9(10,11)12/h4H2,1-3H3,(H,16,17)
InChIKeyXCMURWOPPBXKGN-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.25
Rot. Bonds3

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

2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid (PubChem CID 107304385) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
PubChem CID107304385
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-8(2,3)15(4-5(16)17)7-13-6(14-18-7)9(10,11)12/h4H2,1-3H3,(H,16,17)
InChIKeyXCMURWOPPBXKGN-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid (CID 107304385) is 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid is CC(C)(C)N(CC(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The InChIKey is XCMURWOPPBXKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-8(2,3)15(4-5(16)17)7-13-6(14-18-7)9(10,11)12/h4H2,1-3H3,(H,16,17).
What are the key properties of 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid has a molecular weight of 283.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid is sourced from PubChem (CID 107304385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).