Name: Name:3-[3-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid
Brand: Angene
SKU: AG019OEQ
Rating: 90 (10 reviews)

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

CAS No.:

847783-62-4

Catalog Number:

AG019OEQ

Molecular Formula:

C12H13N3O2S

Molecular Weight:

263.3155

Catalog Number:

AG019OEQ

Chemical Name:

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

CAS Number:

847783-62-4

Molecular Formula:

C12H13N3O2S

Molecular Weight:

263.3155

MDL Number:

MFCD07310903

IUPAC Name:

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

InChI:

InChI=1S/C12H13N3O2S/c1-8-3-2-4-9(7-8)11-13-14-12(18)15(11)6-5-10(16)17/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17)

InChI Key:

IQNUGVDCCARERO-UHFFFAOYSA-N

SMILES:

OC(=O)CCn1c(S)nnc1c1cccc(c1)C

Complexity:

384

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

263.073g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

263.315g/mol

Monoisotopic Mass:

263.073g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

97A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5