Name: Name:3-methyl-2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]butanoic acid
Brand: Angene
SKU: AG019OOA
Rating: 90 (10 reviews)

3-methyl-2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]butanoic acid

CAS No.:

869472-72-0

Catalog Number:

AG019OOA

Molecular Formula:

C11H13N3O2S2

Molecular Weight:

283.3698

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Product Description

Catalog Number:

AG019OOA

Chemical Name:

3-methyl-2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]butanoic acid

CAS Number:

869472-72-0

Molecular Formula:

C11H13N3O2S2

Molecular Weight:

283.3698

MDL Number:

MFCD07366395

IUPAC Name:

3-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)butanoic acid

InChI:

InChI=1S/C11H13N3O2S2/c1-6(2)8(10(15)16)14-9(12-13-11(14)17)7-4-3-5-18-7/h3-6,8H,1-2H3,(H,13,17)(H,15,16)

InChI Key:

AXQPGYCJXARJEP-UHFFFAOYSA-N

SMILES:

CC(C(n1c(S)nnc1c1cccs1)C(=O)O)C

Properties

Complexity:

398

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

283.045g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

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Isotope Atom Count:

Molecular Weight:

283.364g/mol

Monoisotopic Mass:

283.045g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

125A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

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