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MFCD03030242 molecular structure
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4-amino-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71848
Molecular Formular: C7H7N5S
Molecular Mass: 193.22898
Monoisotopic Mass: 193.04221625
SMILES and InChIs

SMILES:
n1(c(nnc1c1ncccc1)S)N
Canonical SMILES:
Nn1c(S)nnc1c1ccccn1
InChI:
InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-3-1-2-4-9-5/h1-4H,8H2,(H,11,13)
InChIKey:
QBQOSTNDZHXSKB-UHFFFAOYSA-N

Cite this record

CBID:71848 http://www.chembase.cn/molecule-71848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(pyridin-2-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-pyridin-2-yl-4H-1,2,4-triazole-3-thiol
4-amino-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol
MDL Number
MFCD03030242
PubChem SID
162037206
PubChem CID
12885514

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.570874  H Acceptors
H Donor LogD (pH = 5.5) -0.104439825 
LogD (pH = 7.4) -0.31396785  Log P -0.100869544 
Molar Refractivity 65.1796 cm3 Polarizability 19.852566 Å3
Polar Surface Area 69.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.32606 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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