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

C7H8F3N3O2S — CID 29074943

IUPAC2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2S/c1-4-11-12-6(16-2-5(14)15)13(4)3-7(8,9)10/h2-3H2,1H3,(H,14,15)
InChIKeyIYMINNFWMWGBNY-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.33
Rot. Bonds4

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

2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074943) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074943
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2S/c1-4-11-12-6(16-2-5(14)15)13(4)3-7(8,9)10/h2-3H2,1H3,(H,14,15)
InChIKeyIYMINNFWMWGBNY-UHFFFAOYSA-N
XLogP1.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074943) is 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1CC(F)(F)F.
What is the InChIKey of 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IYMINNFWMWGBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-4-11-12-6(16-2-5(14)15)13(4)3-7(8,9)10/h2-3H2,1H3,(H,14,15).
What are the key properties of 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 255.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).