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

C10H14F3N3O2S — CID 79258161

IUPAC2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)c1nsc(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2S/c1-9(2,3)7-14-8(19-15-7)16(4-6(17)18)5-10(11,12)13/h4-5H2,1-3H3,(H,17,18)
InChIKeyFXJJQSBSGNBTAG-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.29
Rot. Bonds4

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

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258161) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258161
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)c1nsc(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2S/c1-9(2,3)7-14-8(19-15-7)16(4-6(17)18)5-10(11,12)13/h4-5H2,1-3H3,(H,17,18)
InChIKeyFXJJQSBSGNBTAG-UHFFFAOYSA-N
XLogP2.29
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.29
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
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-[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
2-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304278
2-[Cyclopentyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304280
2-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304281

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258161) is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)(C)c1nsc(N(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FXJJQSBSGNBTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-9(2,3)7-14-8(19-15-7)16(4-6(17)18)5-10(11,12)13/h4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 297.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).