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51884-11-8 molecular structure
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3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine

ChemBase ID: 60828
Molecular Formular: C9H10N4
Molecular Mass: 174.2025
Monoisotopic Mass: 174.09054634
SMILES and InChIs

SMILES:
n1c(n[nH]c1N)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1n[nH]c(n1)N
InChI:
InChI=1S/C9H10N4/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
InChIKey:
OFNBXLBLUCECGY-UHFFFAOYSA-N

Cite this record

CBID:60828 http://www.chembase.cn/molecule-60828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine
5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
IUPAC Traditional name
5-(4-methylphenyl)-2H-1,2,4-triazol-3-amine
5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
Synonyms
3-(4-Methylphenyl)-1H-1,2,4-triazol-5-amine
5-(p-Tolyl)-4H-1,2,4-triazol-3-amine
5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CAS Number
51884-11-8
MDL Number
MFCD00465596
MFCD00461061
PubChem SID
162026569
PubChem CID
747058

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.524438  H Acceptors
H Donor LogD (pH = 5.5) 1.2856791 
LogD (pH = 7.4) 1.2875246  Log P 1.2878398 
Molar Refractivity 63.5455 cm3 Polarizability 19.427118 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206 - 208°C expand Show data source
Hydrophobicity(logP)
1.674 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
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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