Name: Name:2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Brand: Angene
SKU: AG01A0OV
Rating: 90 (10 reviews)

2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

CAS No.:

132895-42-2

Catalog Number:

AG01A0OV

Molecular Formula:

C11H11N3O2S

Molecular Weight:

249.2889

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Product Description

Catalog Number:

AG01A0OV

Chemical Name:

2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

CAS Number:

132895-42-2

Molecular Formula:

C11H11N3O2S

Molecular Weight:

249.2889

MDL Number:

MFCD01190087

IUPAC Name:

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

InChI:

InChI=1S/C11H11N3O2S/c1-7-2-4-8(5-3-7)10-12-11(14-13-10)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)

InChI Key:

VIDPPAQOCSVKGA-UHFFFAOYSA-N

SMILES:

OC(=O)CSc1nnc([nH]1)c1ccc(cc1)C

NSC Number:

625811

Properties

Complexity:

269

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

249.057g/mol

Formal Charge:

Heavy Atom Count:

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Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

249.288g/mol

Monoisotopic Mass:

249.057g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

104A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
2-(4-Chlorophenyl)-2-oxoethyl 4-benzamidobenzoate derivatives, a novel class of SENP1 inhibitors: Virtual screening, synthesis and biological evaluation.	Bioorganic & medicinal chemistry letters 20121115

Properties