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

C11H12N4O2S2 — CID 79217739

IUPAC2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCSc1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C11H12N4O2S2/c1-18-8-4-2-7(3-5-8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
InChIKeyZHBGWGXXPQHQPY-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.56
Rot. Bonds5

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

2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79217739) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79217739
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCSc1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C11H12N4O2S2/c1-18-8-4-2-7(3-5-8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
InChIKeyZHBGWGXXPQHQPY-UHFFFAOYSA-N
XLogP1.56
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
2-[[4-amino-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071005
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
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-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 78763376
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 78762944
2-[[4-amino-5-(5-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63048790
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070983

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79217739) is 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CSc1ccc(-c2nnc(SCC(=O)O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZHBGWGXXPQHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c1-18-8-4-2-7(3-5-8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17).
What are the key properties of 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 296.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79217739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).