4,4'-(1H-1,2,4-triazole-3,5-diyl)bis-Benzoic acid

Catalog Number	ACM65697907-2
CAS	65697-90-7
Synonyms	Benzoic acid, 4,4'-(1H-1,2,4-triazole-3,5-diyl)bis-; H2bcpt; H2TADIBA
IUPAC Name	4-[3-(4-carboxyphenyl)-1H-1,2,4-triazol-5-yl]benzoic acid
Molecular Weight	309.28
Molecular Formula	C16H11N3O4
InChI	InChI=1S/C16H11N3O4/c20-15(21)11-5-1-9(2-6-11)13-17-14(19-18-13)10-3-7-12(8-4-10)16(22)23/h1-8H,(H,20,21)(H,22,23)(H,17,18,19)
InChI Key	SXSLRMSHMPMPHK-UHFFFAOYSA-N
Purity	97%
Appearance	White powder
Complexity	443
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	309.07495584g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Monoisotopic Mass	309.07495584g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	116Ų