Name: Name:2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Brand: Angene
SKU: AG019NRU
Rating: 90 (10 reviews)

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

CAS No.:

603070-41-3

Catalog Number:

AG019NRU

Molecular Formula:

C12H13N3O2S

Molecular Weight:

263.3155

Catalog Number:

AG019NRU

Chemical Name:

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

CAS Number:

603070-41-3

Molecular Formula:

C12H13N3O2S

Molecular Weight:

263.3155

MDL Number:

MFCD04200587

IUPAC Name:

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

InChI:

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

InChI Key:

PGMJHCVJXIPNFL-UHFFFAOYSA-N

SMILES:

OC(=O)CSc1nnc(n1Cc1ccccc1)C

Complexity:

285

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:

93.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9