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

C10H14F3N3O2S — CID 107304279

IUPAC4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3O2S/c1-6(2)16(5-3-4-7(17)18)9-14-8(15-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyURHYYKABTYMVGN-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.64
Rot. Bonds6

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

4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (PubChem CID 107304279) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
PubChem CID107304279
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3O2S/c1-6(2)16(5-3-4-7(17)18)9-14-8(15-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyURHYYKABTYMVGN-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid (CID 107304279) is 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is CC(C)N(CCCC(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
The InChIKey is URHYYKABTYMVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-6(2)16(5-3-4-7(17)18)9-14-8(15-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid?
4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 107304279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).