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

C9H12F3N3O3S — CID 63826852

IUPAC2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O3S/c1-6-13-14-8(19-4-7(16)17)15(6)2-3-18-5-9(10,11)12/h2-5H2,1H3,(H,16,17)
InChIKeyJEBXMPMMDPCIDC-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.34
Rot. Bonds7

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

2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63826852) has the molecular formula C9H12F3N3O3S and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63826852
Molecular FormulaC9H12F3N3O3S
Molecular Weight299.27 g/mol
Exact Mass299.06
IUPAC Name2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C9H12F3N3O3S/c1-6-13-14-8(19-4-7(16)17)15(6)2-3-18-5-9(10,11)12/h2-5H2,1H3,(H,16,17)
InChIKeyJEBXMPMMDPCIDC-UHFFFAOYSA-N
XLogP1.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63826852) is 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1CCOCC(F)(F)F.
What is the InChIKey of 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JEBXMPMMDPCIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3S/c1-6-13-14-8(19-4-7(16)17)15(6)2-3-18-5-9(10,11)12/h2-5H2,1H3,(H,16,17).
What are the key properties of 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 299.27 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63826852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).