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

C9H12F3N3O2S — CID 29074937

IUPAC2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-5(2)7-13-14-8(18-3-6(16)17)15(7)4-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyUIOSPWADVQVAIX-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.14
Rot. Bonds5

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

2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074937) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074937
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O2S/c1-5(2)7-13-14-8(18-3-6(16)17)15(7)4-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyUIOSPWADVQVAIX-UHFFFAOYSA-N
XLogP2.14
TPSA68.01 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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074937) is 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1CC(F)(F)F.
What is the InChIKey of 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UIOSPWADVQVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-5(2)7-13-14-8(18-3-6(16)17)15(7)4-9(10,11)12/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 283.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).