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954325-79-2 molecular structure
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2-methyl-5-(4H-1,2,4-triazol-4-yl)aniline

ChemBase ID: 31880
Molecular Formular: C9H10N4
Molecular Mass: 174.2025
Monoisotopic Mass: 174.09054634
SMILES and InChIs

SMILES:
n1(c2cc(c(cc2)C)N)cnnc1
Canonical SMILES:
Cc1ccc(cc1N)n1cnnc1
InChI:
InChI=1S/C9H10N4/c1-7-2-3-8(4-9(7)10)13-5-11-12-6-13/h2-6H,10H2,1H3
InChIKey:
UBLNKOFEAKDINI-UHFFFAOYSA-N

Cite this record

CBID:31880 http://www.chembase.cn/molecule-31880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-(4H-1,2,4-triazol-4-yl)aniline
IUPAC Traditional name
2-methyl-5-(1,2,4-triazol-4-yl)aniline
Synonyms
2-Methyl-5-[1,2,4]triazol-4-yl-phenylamine
2-methyl-5-(4H-1,2,4-triazol-4-yl)aniline
2-Methyl-5-(4H-1,2,4-triazol-4-yl)aniline
CAS Number
954325-79-2
MDL Number
MFCD09971290
PubChem SID
160995187
PubChem CID
17723740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17723740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.43693215  LogD (pH = 7.4) 0.46014985 
Log P 0.46045408  Molar Refractivity 63.9642 cm3
Polarizability 19.435102 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Empirical Formula (Hill Notation)
C9H10N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00156 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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