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

C10H17N3O3S — CID 3212492

IUPAC2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CCOC
InChIInChI=1S/C10H17N3O3S/c1-3-4-8-11-12-10(17-7-9(14)15)13(8)5-6-16-2/h3-7H2,1-2H3,(H,14,15)
InChIKeyOTGDJHXWGHTPHC-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.05
Rot. Bonds8

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

2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3212492) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3212492
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CCOC
InChIInChI=1S/C10H17N3O3S/c1-3-4-8-11-12-10(17-7-9(14)15)13(8)5-6-16-2/h3-7H2,1-2H3,(H,14,15)
InChIKeyOTGDJHXWGHTPHC-UHFFFAOYSA-N
XLogP1.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3212492) is 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1CCOC.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OTGDJHXWGHTPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-3-4-8-11-12-10(17-7-9(14)15)13(8)5-6-16-2/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3212492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).