Home > Compound List > Compound details
6523-49-5 molecular structure
click picture or here to close

4-(1H-1,2,4-triazol-1-yl)aniline

ChemBase ID: 66297
Molecular Formular: C8H8N4
Molecular Mass: 160.17592
Monoisotopic Mass: 160.07489628
SMILES and InChIs

SMILES:
Nc1ccc(cc1)n1ncnc1
Canonical SMILES:
Nc1ccc(cc1)n1ncnc1
InChI:
InChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,9H2
InChIKey:
BLNPEJXSNSBBNM-UHFFFAOYSA-N

Cite this record

CBID:66297 http://www.chembase.cn/molecule-66297.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-1,2,4-triazol-1-yl)aniline
IUPAC Traditional name
4-(1,2,4-triazol-1-yl)aniline
Synonyms
4-[1,2,4]Triazol-1-yl-phenylamine
4-[1,2,4]Triazol-1-ylaniline
1-(4-Aminophenyl)-1,2,4-triazole 95%
4-(1H-1,2,4-Triazol-1-yl)benzenamine
1-(p-Aminophenyl)-1H-1,2,4-triazole
1-(4-Aminophenyl)-1,2,4-triazole
1-p-Aminophenyl-1,2,4-triazole
4-(1H-1,2,4-Triazol-1-yl)aniline
4-([1,2,4]Triazol-1-yl)aniline
[4-(1H-[1,2,4]Triazol-1-yl)phenyl]amine
[4-([1,2,4]Triazol-1-yl)phenyl]amine
4-(1,2,4-Triazol-1-yl)aniline
4-(1H-1,2,4-triazol-1-yl)aniline
CAS Number
6523-49-5
MDL Number
MFCD00171470
PubChem SID
162032035
PubChem CID
735826

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.48856944  LogD (pH = 7.4) 0.54288 
Log P 0.54361874  Molar Refractivity 48.2942 cm3
Polarizability 17.65463 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
140 - 142°C expand Show data source
Hydrophobicity(logP)
0.841 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T767455 external link
4-(1,2,4-Triazol-1-yl)aniline is used in the preparation of pyrimidine compounds that inhibit anaplastic lymphoma kinase and are useful in the treatment of cancers.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gunby., et al.: J. Med. Chem., 49, 5759 (2006)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle