743445-05-8
2-([(5,7-DIMETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)THIO]METHYL)BENZOIC ACID
Name2-([(5,7-DIMETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)THIO]METHYL)BENZOIC ACID
1Identification
【Name】
2-([(5,7-DIMETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)THIO]METHYL)BENZOIC ACID
【CAS】
【MDL】
MFCD05263267
【English Synonyms】
【Formula】
C15 H14 N4 O2 S
【MolWeight】
314.368
【Inchi】
InChI=1S/C15H14N4O2S/c1-9-7-10(2)19-14(16-9)17-15(18-19)22-8-11-5-3-4-6-12(11)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)
【InChIKey】
InChIKey=YCTKSTRKDLGOGJ-UHFFFAOYSA-N
【SMILES】
Cc1cc(n2c(n1)nc(n2)SCc3ccccc3C(=O)O)C
【MOL File】
2-([(5,7-DIMETHYL[1,….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:6
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-([(5,7-DIMETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)THIO]METHYL)BENZOIC ACID.cml