AC1OBTU6
4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Also Known As: (E)-4-(((3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid|4-((E)-{[3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)benzoic acid|4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid|4-[(E)-{[3-(phenoxymethyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]imino}methyl]benzoic acid|4-[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid
| Molecular Formula | C17H14N4O3S |
|---|---|
| Molecular Weight | 354.07867 g/mol |
| LogP | 3.10009 |
| Topological Polar Surface Area | 92.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 354.07867 |
| Monoisotopic Mass | 354.07867 |
| Heavy Atoms | 25 |
| Complexity | 946.02924 |
Chemical Identifiers
| CAS Number | 488733-50-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)OCC2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)O |
Product Overview
AC1OBTU6 (CAS 488733-50-2), with molecular formula C17H14N4O3S and molecular weight 354.07867 g/mol. IUPAC: 4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
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