Name: Name:2-[3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetic acid
Brand: Angene
SKU: AG019OAM
Rating: 90 (10 reviews)

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

CAS No.:

851116-13-7

Catalog Number:

AG019OAM

Molecular Formula:

C11H11N3O2S

Molecular Weight:

249.2889

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Purity

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Product Description

Catalog Number:

AG019OAM

Chemical Name:

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

CAS Number:

851116-13-7

Molecular Formula:

C11H11N3O2S

Molecular Weight:

249.2889

MDL Number:

MFCD06655796

IUPAC Name:

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

InChI:

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

InChI Key:

MVJCJQYGDLMMDC-UHFFFAOYSA-N

SMILES:

OC(=O)Cn1c(S)nnc1c1ccc(cc1)C

Properties

Complexity:

362

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:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

249.288g/mol

Monoisotopic Mass:

249.057g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

97A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.6

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101