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

C10H14F3N3O3S — CID 63826680

IUPAC2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3S/c1-2-7-14-15-9(20-5-8(17)18)16(7)3-4-19-6-10(11,12)13/h2-6H2,1H3,(H,17,18)
InChIKeyKSLORJMZDJHWSH-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.60
Rot. Bonds8

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

2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63826680) has the molecular formula C10H14F3N3O3S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63826680
Molecular FormulaC10H14F3N3O3S
Molecular Weight313.30 g/mol
Exact Mass313.07
IUPAC Name2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3S/c1-2-7-14-15-9(20-5-8(17)18)16(7)3-4-19-6-10(11,12)13/h2-6H2,1H3,(H,17,18)
InChIKeyKSLORJMZDJHWSH-UHFFFAOYSA-N
XLogP1.60
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.60
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-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63826680) is 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCOCC(F)(F)F.
What is the InChIKey of 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KSLORJMZDJHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3S/c1-2-7-14-15-9(20-5-8(17)18)16(7)3-4-19-6-10(11,12)13/h2-6H2,1H3,(H,17,18).
What are the key properties of 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.30 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63826680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).