913237-87-3
1-(2-OXO-2-PHENYLETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
Name1-(2-OXO-2-PHENYLETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
1Identification
【Name】
1-(2-OXO-2-PHENYLETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD13191551
【English Synonyms】
【Formula】
C11 H9 N3 O3
【MolWeight】
231.21
【Inchi】
InChI=1S/C11H9N3O3/c15-9(8-4-2-1-3-5-8)6-14-7-12-10(13-14)11(16)17/h1-5,7H,6H2,(H,16,17)
【InChIKey】
InChIKey=QSTGDDBAANTQTN-UHFFFAOYSA-N
【SMILES】
c1ccc(cc1)C(=O)Cn2cnc(n2)C(=O)O
【MOL File】
1-(2-OXO-2-PHENYLETH….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:6
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-(2-OXO-2-PHENYLETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID.cml