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162103785 molecular structure
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4-amino-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71894
Molecular Formular: C8H12N6S
Molecular Mass: 224.28608
Monoisotopic Mass: 224.08441541
SMILES and InChIs

SMILES:
n1(c(nnc1Cn1nc(cc1C)C)S)N
Canonical SMILES:
Cc1nn(c(c1)C)Cc1nnc(n1N)S
InChI:
InChI=1S/C8H12N6S/c1-5-3-6(2)13(12-5)4-7-10-11-8(15)14(7)9/h3H,4,9H2,1-2H3,(H,11,15)
InChIKey:
URMQVUJGFWDGNN-UHFFFAOYSA-N

Cite this record

CBID:71894 http://www.chembase.cn/molecule-71894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
PubChem SID
162103785
PubChem CID
56763761

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56763761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5204887  H Acceptors
H Donor LogD (pH = 5.5) -0.74400306 
LogD (pH = 7.4) -0.97021776  Log P -0.7373866 
Molar Refractivity 75.1911 cm3 Polarizability 22.199364 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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