Home > Compound List > Compound details
450399-92-5 molecular structure
click picture or here to close

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

ChemBase ID: 124221
Molecular Formular: C8H7ClN4
Molecular Mass: 194.62098
Monoisotopic Mass: 194.03592392
SMILES and InChIs

SMILES:
n1(c2c(cc(cc2)Cl)N)ncnc1
Canonical SMILES:
Clc1ccc(c(c1)N)n1cncn1
InChI:
InChI=1S/C8H7ClN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
InChIKey:
HJSKDFBSZMCRAJ-UHFFFAOYSA-N

Cite this record

CBID:124221 http://www.chembase.cn/molecule-124221.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
IUPAC Traditional name
5-chloro-2-(1,2,4-triazol-1-yl)aniline
Synonyms
5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline
CAS Number
450399-92-5
MDL Number
MFCD04971015
PubChem SID
162218574
PubChem CID
5019940

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1465509  LogD (pH = 7.4) 1.1476494 
Log P 1.1476634  Molar Refractivity 53.099 cm3
Polarizability 19.528267 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
93 - 97°C expand Show data source
Hydrophobicity(logP)
1.608 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H7ClN4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00446 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