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4,4'-(1h-1,2,4-triazol-1-ylmethylene)bis-benzoic acid

Catalog Number
ACM1644566391
Product Name
4,4'-(1h-1,2,4-triazol-1-ylmethylene)bis-benzoic acid
CAS
1644566-39-1
Category
Carboxylic acid nitrogen-containing mixed MOF ligand-ternary mixed ligand
IUPAC Name
4-[(4-carboxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
Molecular Weight
323.30g/mol
Molecular Formula
C17H13N3O4
InChI
InChI=1S/C17H13N3O4/c21-16(22)13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)17(23)24/h1-10,15H,(H,21,22)(H,23,24)
InChI Key
OMYQMDBEDMTHOJ-UHFFFAOYSA-N
Complexity
423
Compound Is Canonicalized
Yes
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Exact Mass
323.09060590g/mol
Formal Charge
0
Heavy Atom Count
24
Hydrogen Bond Acceptor Count
6
Hydrogen Bond Donor Count
2
Isotope Atom Count
0
Monoisotopic Mass
323.09060590g/mol
Rotatable Bond Count
5
Topological Polar Surface Area
105Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
XLogP3
2.3
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