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38345-23-2 molecular structure
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3-phenyl-4H-1,2,4-triazol-4-amine

ChemBase ID: 250122
Molecular Formular: C8H8N4
Molecular Mass: 160.17592
Monoisotopic Mass: 160.07489628
SMILES and InChIs

SMILES:
c1(n(cnn1)N)c1ccccc1
Canonical SMILES:
Nn1cnnc1c1ccccc1
InChI:
InChI=1S/C8H8N4/c9-12-6-10-11-8(12)7-4-2-1-3-5-7/h1-6H,9H2
InChIKey:
DVJJKDFCKNSIDG-UHFFFAOYSA-N

Cite this record

CBID:250122 http://www.chembase.cn/molecule-250122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-4H-1,2,4-triazol-4-amine
IUPAC Traditional name
3-phenyl-1,2,4-triazol-4-amine
Synonyms
3-phenyl-4H-1,2,4-triazol-4-amine
CAS Number
38345-23-2
MDL Number
MFCD07339278
PubChem SID
164306032
PubChem CID
7130679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14325 external link Add to cart Please log in.
Data Source Data ID
PubChem 7130679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.046612717  LogD (pH = 7.4) -0.046505988 
Log P -0.046504628  Molar Refractivity 60.2254 cm3
Polarizability 17.661306 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
115 - 117°C expand Show data source
Hydrophobicity(logP)
0.892 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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