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162103932 molecular structure
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4-amino-5-(1H-1,3-benzodiazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71874
Molecular Formular: C10H10N6S
Molecular Mass: 246.2916
Monoisotopic Mass: 246.06876535
SMILES and InChIs

SMILES:
n1(c(nnc1Cn1cnc2c1cccc2)S)N
Canonical SMILES:
Nn1c(S)nnc1Cn1cnc2c1cccc2
InChI:
InChI=1S/C10H10N6S/c11-16-9(13-14-10(16)17)5-15-6-12-7-3-1-2-4-8(7)15/h1-4,6H,5,11H2,(H,14,17)
InChIKey:
ZBTHQOODFXDNOF-UHFFFAOYSA-N

Cite this record

CBID:71874 http://www.chembase.cn/molecule-71874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(1H-1,3-benzodiazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(1,3-benzodiazol-1-ylmethyl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(1H-benzimidazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
5-((1H-benzo[d]imidazol-1-yl)methyl)-4-amino-4H-1,2,4-triazole-3-thiol
PubChem SID
162103932
PubChem CID
848756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 848756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.673901  H Acceptors
H Donor LogD (pH = 5.5) -0.26883548 
LogD (pH = 7.4) -0.16964011  Log P 0.013756125 
Molar Refractivity 70.3537 cm3 Polarizability 26.131845 Å3
Polar Surface Area 74.55 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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