tert-Butyl N-[(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

Base Information

• Chemical Name: tert-Butyl N-[(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• CAS No.: 306935-45-5
• Molecular Formula: C14H18N4O2S
• Molecular Weight: 306.38
• DSSTox Substance ID: DTXSID50370846
• Nikkaji Number: J2.190.267E
• Wikidata: Q82158003
• Mol file: 306935-45-5.mol

Synonyms:306935-45-5;tert-Butyl N-[(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]carbamate;tert-butyl N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]carbamate;5-(N-tert-Butoxycarbonylaminomethyl)-4-phenyl-1,2,4-triazole-3-thiol;Carbamic acid, [(4,5-dihydro-4-phenyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]-, 1,1-dimethylethyl ester (9CI);Maybridge1_005122;Oprea1_417353;SCHEMBL6129051;HMS556A18;DTXSID50370846;CCG-51833;KM 10565;FT-0754764;J-524804;SR-01000641111-1;4-Phenyl-5-(tert-butoxycarbonylaminomethyl)-4H-1,2,4-triazole-3-thiol;tert-Butyl ((5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)carbamate;tert-Butyl((5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)carbamate;tert-Butyl [(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]carbamate;tert-butyl N-[(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

Chemical Property of tert-Butyl N-[(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

Chemical Property:

• Melting Point: 181-184
• PKA: 5.27±0.20(Predicted)
• PSA: 107.84000
• Density: 1.27g/cm³
• LogP: 2.97160
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 306.11504700
• Heavy Atom Count: 21
• Complexity: 439

Purity/Quality:

95+% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NCC1=NNC(=S)N1C2=CC=CC=C2