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83417-24-7 molecular structure
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5-(pyridin-2-yl)-4H-1,2,4-triazol-3-amine

ChemBase ID: 258761
Molecular Formular: C7H7N5
Molecular Mass: 161.16398
Monoisotopic Mass: 161.07014525
SMILES and InChIs

SMILES:
[nH]1c(nnc1N)c1ncccc1
Canonical SMILES:
Nc1nnc([nH]1)c1ccccn1
InChI:
InChI=1S/C7H7N5/c8-7-10-6(11-12-7)5-3-1-2-4-9-5/h1-4H,(H3,8,10,11,12)
InChIKey:
VPTQEOQBSABCKV-UHFFFAOYSA-N

Cite this record

CBID:258761 http://www.chembase.cn/molecule-258761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-2-yl)-4H-1,2,4-triazol-3-amine
IUPAC Traditional name
5-(pyridin-2-yl)-4H-1,2,4-triazol-3-amine
Synonyms
5-(pyridin-2-yl)-4H-1,2,4-triazol-3-amine
CAS Number
83417-24-7
83417-23-6
MDL Number
MFCD00160310
PubChem SID
164314671
PubChem CID
12011792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12011792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.440853  H Acceptors
H Donor LogD (pH = 5.5) -0.05802016 
LogD (pH = 7.4) -0.06086829  Log P -0.05740367 
Molar Refractivity 55.9754 cm3 Polarizability 16.77984 Å3
Polar Surface Area 80.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
Hydrophobicity(logP)
0.104 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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