917217-91-5
2-([1-(3-METHYLPHENYL)-1H-TETRAZOL-5-YL]THIO)PROPANOIC ACID
Name2-([1-(3-METHYLPHENYL)-1H-TETRAZOL-5-YL]THIO)PROPANOIC ACID
1Identification
【Name】
2-([1-(3-METHYLPHENYL)-1H-TETRAZOL-5-YL]THIO)PROPANOIC ACID
【CAS】
【MDL】
MFCD09268595
【English Synonyms】
【Formula】
C11 H12 N4 O2 S
【MolWeight】
264.308
【Inchi】
InChI=1S/C11H12N4O2S/c1-7-4-3-5-9(6-7)15-11(12-13-14-15)18-8(2)10(16)17/h3-6,8H,1-2H3,(H,16,17)
【InChIKey】
InChIKey=KRXDTLGLJWDPFI-UHFFFAOYSA-N
【SMILES】
Cc1cccc(c1)n2c(nnn2)SC(C)C(=O)O
【MOL File】
2-([1-(3-METHYLPHENY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:6
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-([1-(3-METHYLPHENYL)-1H-TETRAZOL-5-YL]THIO)PROPANOIC ACID.cml