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103092-75-7 molecular structure
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2-(1H-1,2,4-triazol-1-yl)pyridin-3-amine

ChemBase ID: 114723
Molecular Formular: C7H7N5
Molecular Mass: 161.16398
Monoisotopic Mass: 161.07014525
SMILES and InChIs

SMILES:
n1(c2ncccc2N)ncnc1
Canonical SMILES:
Nc1cccnc1n1cncn1
InChI:
InChI=1S/C7H7N5/c8-6-2-1-3-10-7(6)12-5-9-4-11-12/h1-5H,8H2
InChIKey:
YCEYUGJVAQMPQK-UHFFFAOYSA-N

Cite this record

CBID:114723 http://www.chembase.cn/molecule-114723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,2,4-triazol-1-yl)pyridin-3-amine
IUPAC Traditional name
2-(1,2,4-triazol-1-yl)pyridin-3-amine
Synonyms
2-(1H-1,2,4-Triazol-1-yl)pyridin-3-amine
CAS Number
103092-75-7
MDL Number
MFCD08700181
PubChem SID
162100669
PubChem CID
13911194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13911194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.07979532  LogD (pH = 7.4) -0.07959868 
Log P -0.07959617  Molar Refractivity 46.4508 cm3
Polarizability 16.115347 Å3 Polar Surface Area 69.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
110 - 112°C expand Show data source
Partition Coefficient
-0.87947 expand Show data source
Hydrophobicity(logP)
-0.493 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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