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

C10H15N3O5S — CID 113450910

IUPAC2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC1(Cn2c(SCC(=O)O)n[nH]c2=O)CCOC1
InChIInChI=1S/C10H15N3O5S/c1-17-10(2-3-18-6-10)5-13-8(16)11-12-9(13)19-4-7(14)15/h2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeyVQQNTCYYFSGBLB-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.45
Rot. Bonds6

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

2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113450910) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113450910
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC1(Cn2c(SCC(=O)O)n[nH]c2=O)CCOC1
InChIInChI=1S/C10H15N3O5S/c1-17-10(2-3-18-6-10)5-13-8(16)11-12-9(13)19-4-7(14)15/h2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeyVQQNTCYYFSGBLB-UHFFFAOYSA-N
XLogP-0.45
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113450910) is 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC1(Cn2c(SCC(=O)O)n[nH]c2=O)CCOC1.
What is the InChIKey of 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VQQNTCYYFSGBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-17-10(2-3-18-6-10)5-13-8(16)11-12-9(13)19-4-7(14)15/h2-6H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 289.31 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113450910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).