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

C9H11F3N2O2S — CID 107306330

IUPAC4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11F3N2O2S/c1-4(2)3-5(7(15)16)6-13-8(14-17-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyLIVARWDBYDQXIF-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.77
Rot. Bonds4

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

4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid (PubChem CID 107306330) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
PubChem CID107306330
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11F3N2O2S/c1-4(2)3-5(7(15)16)6-13-8(14-17-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyLIVARWDBYDQXIF-UHFFFAOYSA-N
XLogP2.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid (CID 107306330) is 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid is CC(C)CC(C(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
The InChIKey is LIVARWDBYDQXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-4(2)3-5(7(15)16)6-13-8(14-17-6)9(10,11)12/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid?
4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentanoic acid is sourced from PubChem (CID 107306330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).