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3049-45-4 molecular structure
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diphenyl-4H-1,2,4-triazol-4-amine

ChemBase ID: 42396
Molecular Formular: C14H12N4
Molecular Mass: 236.27188
Monoisotopic Mass: 236.1061964
SMILES and InChIs

SMILES:
n1(c(nnc1c1ccccc1)c1ccccc1)N
Canonical SMILES:
Nn1c(nnc1c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H12N4/c15-18-13(11-7-3-1-4-8-11)16-17-14(18)12-9-5-2-6-10-12/h1-10H,15H2
InChIKey:
DAZAXBYJPXKJJL-UHFFFAOYSA-N

Cite this record

CBID:42396 http://www.chembase.cn/molecule-42396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diphenyl-4H-1,2,4-triazol-4-amine
IUPAC Traditional name
diphenyl-1,2,4-triazol-4-amine
Synonyms
3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CAS Number
3049-45-4
MDL Number
MFCD00450576
PubChem SID
162047159
PubChem CID
229821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 229821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9781821  LogD (pH = 7.4) 1.9782646 
Log P 1.9782656  Molar Refractivity 95.327 cm3
Polarizability 27.980282 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
255 - 258 °C expand Show data source
255-258°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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