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

C7H11N3O3S — CID 104602519

IUPAC2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCOc1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C7H11N3O3S/c1-3-13-6-8-7(10(2)9-6)14-4-5(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeySOKATIZETCTZPP-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.39
Rot. Bonds5

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

2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 104602519) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID104602519
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCOc1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C7H11N3O3S/c1-3-13-6-8-7(10(2)9-6)14-4-5(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeySOKATIZETCTZPP-UHFFFAOYSA-N
XLogP0.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 104602519) is 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCOc1nc(SCC(=O)O)n(C)n1.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is SOKATIZETCTZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-3-13-6-8-7(10(2)9-6)14-4-5(11)12/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 217.25 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 104602519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).