2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid

C6H5F3N2O2S — CID 107306326

IUPAC2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H5F3N2O2S/c1-2(4(12)13)3-10-5(11-14-3)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyNTFCRTKXQYKHGS-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.75
Rot. Bonds2

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

2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (PubChem CID 107306326) has the molecular formula C6H5F3N2O2S and a molecular weight of 226.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
PubChem CID107306326
Molecular FormulaC6H5F3N2O2S
Molecular Weight226.18 g/mol
Exact Mass226.00
IUPAC Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H5F3N2O2S/c1-2(4(12)13)3-10-5(11-14-3)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyNTFCRTKXQYKHGS-UHFFFAOYSA-N
XLogP1.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sodium 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate
CID 165881262
3,3,3-Trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
CID 82391526
2-(3-Ethyl-1,2,4-thiadiazol-5-yl)acetic acid
CID 82411882
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304289
2-Methyl-3-{methyl[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino}propanoic acid
CID 107304302
2-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetic acid
CID 107306327
Ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
CID 107306328
4-Methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
CID 107306330
2-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
CID 107306331
2-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]butanoic acid
CID 107306332
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
CID 113943863
2-Methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
CID 127019132

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (CID 107306326) is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is CC(C(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The InChIKey is NTFCRTKXQYKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2S/c1-2(4(12)13)3-10-5(11-14-3)6(7,8)9/h2H,1H3,(H,12,13).
What are the key properties of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid has a molecular weight of 226.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is sourced from PubChem (CID 107306326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).