2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C9H10N4O3S — CID 106405219

IUPAC2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1nc(Cn2ccnc2SCC(=O)O)no1
InChIInChI=1S/C9H10N4O3S/c1-6-11-7(12-16-6)4-13-3-2-10-9(13)17-5-8(14)15/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyVKZKGMDBEQECBU-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.80
Rot. Bonds5

About 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 106405219) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID106405219
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1nc(Cn2ccnc2SCC(=O)O)no1
InChIInChI=1S/C9H10N4O3S/c1-6-11-7(12-16-6)4-13-3-2-10-9(13)17-5-8(14)15/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyVKZKGMDBEQECBU-UHFFFAOYSA-N
XLogP0.80
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62117001
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107226
5-methyl-3-[(2-thiophen-2-ylimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 115917888
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
3-[(4,5-dimethylimidazol-1-yl)methyl]-5-methyl-1,2,4-oxadiazole
CID 115624837
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]imidazol-2-yl]sulfanylacetic acid
CID 63318633
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 106405219) is 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is Cc1nc(Cn2ccnc2SCC(=O)O)no1.
What is the InChIKey of 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is VKZKGMDBEQECBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-6-11-7(12-16-6)4-13-3-2-10-9(13)17-5-8(14)15/h2-3H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 254.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106405219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).