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

C9H12F3N3O2S — CID 107304324

IUPAC2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
SMILESCCN(c1nc(C(F)(F)F)ns1)C(C)(C)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-4-15(8(2,3)6(16)17)7-13-5(14-18-7)9(10,11)12/h4H2,1-3H3,(H,16,17)
InChIKeyVQDYGXJJBZFAHO-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.25
Rot. Bonds4

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

2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid (PubChem CID 107304324) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
PubChem CID107304324
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
SMILESCCN(c1nc(C(F)(F)F)ns1)C(C)(C)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-4-15(8(2,3)6(16)17)7-13-5(14-18-7)9(10,11)12/h4H2,1-3H3,(H,16,17)
InChIKeyVQDYGXJJBZFAHO-UHFFFAOYSA-N
XLogP2.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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
3,3,3-Trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 79798118
2-[(3-Ethyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798532
2-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798989
2-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304255
2-[Cyclopropylmethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304274
2-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304278

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid (CID 107304324) is 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid is CCN(c1nc(C(F)(F)F)ns1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid?
The InChIKey is VQDYGXJJBZFAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-4-15(8(2,3)6(16)17)7-13-5(14-18-7)9(10,11)12/h4H2,1-3H3,(H,16,17).
What are the key properties of 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid?
2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 107304324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).