Name: Name:3-[3-(4-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid
Brand: Angene
SKU: AG019OBQ
Rating: 90 (10 reviews)

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

CAS No.:

853723-95-2

Catalog Number:

AG019OBQ

Molecular Formula:

C12H13N3O3S

Molecular Weight:

279.3149

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Product Description

Catalog Number:

AG019OBQ

Chemical Name:

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

CAS Number:

853723-95-2

Molecular Formula:

C12H13N3O3S

Molecular Weight:

279.3149

MDL Number:

MFCD06655866

IUPAC Name:

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

InChI:

InChI=1S/C12H13N3O3S/c1-18-9-4-2-8(3-5-9)11-13-14-12(19)15(11)7-6-10(16)17/h2-5H,6-7H2,1H3,(H,14,19)(H,16,17)

InChI Key:

SVAPTGMBTYUKTD-UHFFFAOYSA-N

SMILES:

COc1ccc(cc1)c1nnc(n1CCC(=O)O)S

Properties

Complexity:

392

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

279.068g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

279.314g/mol

Monoisotopic Mass:

279.068g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

106A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.1

Literature

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