2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C8H10F3N3O2S — CID 29074941

IUPAC2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C8H10F3N3O2S/c1-2-5-12-13-7(17-3-6(15)16)14(5)4-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyVHEXPJGVHHXDEJ-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.58
Rot. Bonds5

About 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074941) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074941
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C8H10F3N3O2S/c1-2-5-12-13-7(17-3-6(15)16)14(5)4-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyVHEXPJGVHHXDEJ-UHFFFAOYSA-N
XLogP1.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074941) is 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CC(F)(F)F.
What is the InChIKey of 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VHEXPJGVHHXDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-2-5-12-13-7(17-3-6(15)16)14(5)4-8(9,10)11/h2-4H2,1H3,(H,15,16).
What are the key properties of 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).