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162103930 molecular structure
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4-amino-5-(diphenylmethyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71845
Molecular Formular: C15H14N4S
Molecular Mass: 282.36346
Monoisotopic Mass: 282.09391747
SMILES and InChIs

SMILES:
n1(c(nnc1C(c1ccccc1)c1ccccc1)S)N
Canonical SMILES:
Nn1c(S)nnc1C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H14N4S/c16-19-14(17-18-15(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,16H2,(H,18,20)
InChIKey:
LFBIRDXTRRHJKC-UHFFFAOYSA-N

Cite this record

CBID:71845 http://www.chembase.cn/molecule-71845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(diphenylmethyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(diphenylmethyl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(diphenylmethyl)-4H-1,2,4-triazole-3-thiol
PubChem SID
162103930
PubChem CID
13452880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 13452880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8232226  H Acceptors
H Donor LogD (pH = 5.5) 2.3383353 
LogD (pH = 7.4) 2.2074223  Log P 2.340377 
Molar Refractivity 86.439 cm3 Polarizability 31.407818 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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