Name: Name:3-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid
Brand: Angene
SKU: AG019OBA
Rating: 90 (10 reviews)

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

CAS No.:

852940-54-6

Catalog Number:

AG019OBA

Molecular Formula:

C11H10FN3O2S

Molecular Weight:

267.2794

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Product Description

Catalog Number:

AG019OBA

Chemical Name:

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

CAS Number:

852940-54-6

Molecular Formula:

C11H10FN3O2S

Molecular Weight:

267.2794

MDL Number:

MFCD06655835

IUPAC Name:

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

InChI:

InChI=1S/C11H10FN3O2S/c12-8-3-1-7(2-4-8)10-13-14-11(18)15(10)6-5-9(16)17/h1-4H,5-6H2,(H,14,18)(H,16,17)

InChI Key:

UHKZACXAHHWUBK-UHFFFAOYSA-N

SMILES:

OC(=O)CCn1c(S)nnc1c1ccc(cc1)F

Properties

Complexity:

381

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

267.048g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

267.278g/mol

Monoisotopic Mass:

267.048g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

97A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2

Literature

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