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

C8H10N6O3S — CID 64573917

IUPAC2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1noc(Cn2c(N)nnc2SCC(=O)O)n1
InChIInChI=1S/C8H10N6O3S/c1-4-10-5(17-13-4)2-14-7(9)11-12-8(14)18-3-6(15)16/h2-3H2,1H3,(H2,9,11)(H,15,16)
InChIKeyVKVWXYYAEOKZSM-UHFFFAOYSA-N
MW270.27 g/mol
LogP-0.22
Rot. Bonds5

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

2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573917) has the molecular formula C8H10N6O3S and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573917
Molecular FormulaC8H10N6O3S
Molecular Weight270.27 g/mol
Exact Mass270.05
IUPAC Name2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1noc(Cn2c(N)nnc2SCC(=O)O)n1
InChIInChI=1S/C8H10N6O3S/c1-4-10-5(17-13-4)2-14-7(9)11-12-8(14)18-3-6(15)16/h2-3H2,1H3,(H2,9,11)(H,15,16)
InChIKeyVKVWXYYAEOKZSM-UHFFFAOYSA-N
XLogP-0.22
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106420733
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114129813
2-[[5-amino-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572197
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573474
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041
2-[[5-amino-4-(pyrimidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114112140

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573917) is 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1noc(Cn2c(N)nnc2SCC(=O)O)n1.
What is the InChIKey of 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VKVWXYYAEOKZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O3S/c1-4-10-5(17-13-4)2-14-7(9)11-12-8(14)18-3-6(15)16/h2-3H2,1H3,(H2,9,11)(H,15,16).
What are the key properties of 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 270.27 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).