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

C9H12F3N3O2S — CID 79258566

IUPAC2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)c1nsc(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2S/c1-5(2)7-13-8(18-14-7)15(3-6(16)17)4-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyAHYXZMQWNJTMJM-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.11
Rot. Bonds5

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

2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258566) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258566
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)c1nsc(N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2S/c1-5(2)7-13-8(18-14-7)15(3-6(16)17)4-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyAHYXZMQWNJTMJM-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258566) is 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)c1nsc(N(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AHYXZMQWNJTMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-5(2)7-13-8(18-14-7)15(3-6(16)17)4-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 283.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).