Name: Name:2-{[4-(4-chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Brand: Angene
SKU: AG00ICBB
Rating: 90 (10 reviews)

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

CAS No.:

727717-72-8

Catalog Number:

AG00ICBB

Molecular Formula:

C16H12ClN3O2S

Molecular Weight:

345.8034

Catalog Number:

AG00ICBB

Chemical Name:

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

CAS Number:

727717-72-8

Molecular Formula:

C16H12ClN3O2S

Molecular Weight:

345.8034

MDL Number:

MFCD04619486

IUPAC Name:

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

InChI:

InChI=1S/C16H12ClN3O2S/c17-12-6-8-13(9-7-12)20-15(11-4-2-1-3-5-11)18-19-16(20)23-10-14(21)22/h1-9H,10H2,(H,21,22)

InChI Key:

JCPATHOSANGUEU-UHFFFAOYSA-N

SMILES:

OC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccccc1

Complexity:

401

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

345.034g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

345.801g/mol

Monoisotopic Mass:

345.034g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

93.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.8