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78027-00-6 molecular structure
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4-amino-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 30579
Molecular Formular: C7H7N5S
Molecular Mass: 193.22898
Monoisotopic Mass: 193.04221625
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1cnccc1)N
Canonical SMILES:
Nn1c(S)nnc1c1cccnc1
InChI:
InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-2-1-3-9-4-5/h1-4H,8H2,(H,11,13)
InChIKey:
PMSNUXITFAAPEK-UHFFFAOYSA-N

Cite this record

CBID:30579 http://www.chembase.cn/molecule-30579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
4-amino-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
4-amino-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol
CAS Number
78027-00-6
MDL Number
MFCD00834356
PubChem SID
160993886
PubChem CID
853294

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5261683  H Acceptors
H Donor LogD (pH = 5.5) -0.50006646 
LogD (pH = 7.4) -0.71738666  Log P -0.48671988 
Molar Refractivity 65.5516 cm3 Polarizability 19.845636 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)
Melting Point
190 - 192°C expand Show data source
Partition Coefficient
-0.027 expand Show data source
Hydrophobicity(logP)
0.418 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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