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

C8H9N5O3S — CID 66157363

IUPAC2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2nnc(SCC(=O)O)n2N)no1
InChIInChI=1S/C8H9N5O3S/c1-4-2-5(12-16-4)7-10-11-8(13(7)9)17-3-6(14)15/h2H,3,9H2,1H3,(H,14,15)
InChIKeyCOGYFEKZEXFITD-UHFFFAOYSA-N
MW255.26 g/mol
LogP0.13
Rot. Bonds4

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

2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 66157363) has the molecular formula C8H9N5O3S and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID66157363
Molecular FormulaC8H9N5O3S
Molecular Weight255.26 g/mol
Exact Mass255.04
IUPAC Name2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2nnc(SCC(=O)O)n2N)no1
InChIInChI=1S/C8H9N5O3S/c1-4-2-5(12-16-4)7-10-11-8(13(7)9)17-3-6(14)15/h2H,3,9H2,1H3,(H,14,15)
InChIKeyCOGYFEKZEXFITD-UHFFFAOYSA-N
XLogP0.13
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484253
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[4-amino-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65098957
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79217739
2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062
2-[[4-amino-5-(5-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63048790
2-[[4-amino-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071005
2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070983
2-[[4-amino-5-(1-methyl-2-oxo-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114039741
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7907270
2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60650050

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 66157363) is 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(-c2nnc(SCC(=O)O)n2N)no1.
What is the InChIKey of 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is COGYFEKZEXFITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3S/c1-4-2-5(12-16-4)7-10-11-8(13(7)9)17-3-6(14)15/h2H,3,9H2,1H3,(H,14,15).
What are the key properties of 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 255.26 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 66157363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).