Name: Name:2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Brand: Angene
SKU: AG019IW0
Rating: 90 (10 reviews)

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

CAS No.:

733030-98-3

Catalog Number:

AG019IW0

Molecular Formula:

C10H11N3O2S2

Molecular Weight:

269.3432

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Product Description

Catalog Number:

AG019IW0

Chemical Name:

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

CAS Number:

733030-98-3

Molecular Formula:

C10H11N3O2S2

Molecular Weight:

269.3432

MDL Number:

MFCD04635906

IUPAC Name:

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

InChI:

InChI=1S/C10H11N3O2S2/c1-2-13-9(7-4-3-5-16-7)11-12-10(13)17-6-8(14)15/h3-5H,2,6H2,1H3,(H,14,15)

InChI Key:

FOECDIDOUCEWKO-UHFFFAOYSA-N

SMILES:

CCn1c(SCC(=O)O)nnc1c1cccs1

Properties

Complexity:

280

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

269.029g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

269.337g/mol

Monoisotopic Mass:

269.029g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

122A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

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