Home > Compound List > Compound details
252928-92-0 molecular structure
click picture or here to close

3-(4H-1,2,4-triazol-4-yl)aniline

ChemBase ID: 31130
Molecular Formular: C8H8N4
Molecular Mass: 160.17592
Monoisotopic Mass: 160.07489628
SMILES and InChIs

SMILES:
n1(c2cc(N)ccc2)cnnc1
Canonical SMILES:
Nc1cccc(c1)n1cnnc1
InChI:
InChI=1S/C8H8N4/c9-7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H,9H2
InChIKey:
WPGPBPCIYBWYMQ-UHFFFAOYSA-N

Cite this record

CBID:31130 http://www.chembase.cn/molecule-31130.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4H-1,2,4-triazol-4-yl)aniline
IUPAC Traditional name
3-(1,2,4-triazol-4-yl)aniline
Synonyms
3-(4H-1,2,4-triazol-4-yl)aniline
3-(4H-1,2,4-Triazol-4-yl)aniline
3-[1,2,4]Triazol-4-yl-phenylamine
CAS Number
252928-92-0
MDL Number
MFCD07395923
PubChem SID
160994437
PubChem CID
6492921

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.09433289  LogD (pH = 7.4) -0.053513538 
Log P -0.052967306  Molar Refractivity 58.923 cm3
Polarizability 17.67154 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
199 - 201°C expand Show data source
Hydrophobicity(logP)
-0.289 expand Show data source
Storage Warning
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
Empirical Formula (Hill Notation)
C8H8N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00123 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle