2-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid

Base Information

• Chemical Name: 2-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid
• CAS No.: 733795-49-8
• Molecular Formula: C10H9N3O2S
• Molecular Weight: 235.26
• DSSTox Substance ID: DTXSID30368802
• Wikidata: Q82155629
• ChEMBL ID: CHEMBL1495246
• Mol file: 733795-49-8.mol

Synonyms:2-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid;733795-49-8;2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid;2-(((4H-1,2,4-Triazol-3-yl)thio)methyl)benzoic acid;SMR000152853;MLS000565695;CHEMBL1495246;DTXSID30368802;HMS2429G17;MFCD04636902;AKOS008966978;AKOS027427122;BS-29322;EN300-09037;SR-01000049446;J-507594;SR-01000049446-1;Z56961381;2-(((4H-1,2,4-Triazol-3-yl)thio)methyl)benzoicacid;2-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid;2-[(4H-1,2,4-Triazol-3-ylthio)methyl]benzoic acid, AldrichCPR

Chemical Property of 2-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid

Chemical Property:

• PSA: 104.17000
• LogP: 1.79520
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 235.04154771
• Heavy Atom Count: 16
• Complexity: 252

Purity/Quality:

97%min ^*data from raw suppliers

2-(((4H-1,2,4-Triazol-3-yl)thio)methyl)benzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CSC2=NC=NN2)C(=O)O