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879896-43-2 molecular structure
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methyl({[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

ChemBase ID: 92595
Molecular Formular: C10H12N4
Molecular Mass: 188.22908
Monoisotopic Mass: 188.1061964
SMILES and InChIs

SMILES:
n1cncn1c1cc(ccc1)CNC
Canonical SMILES:
CNCc1cccc(c1)n1ncnc1
InChI:
InChI=1S/C10H12N4/c1-11-6-9-3-2-4-10(5-9)14-8-12-7-13-14/h2-5,7-8,11H,6H2,1H3
InChIKey:
LLGQTEDUTKNYIP-UHFFFAOYSA-N

Cite this record

CBID:92595 http://www.chembase.cn/molecule-92595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[3-(1,2,4-triazol-1-yl)phenyl]methyl})amine
Synonyms
N-methyl-N-[3-(1H-1,2,4-triazol-1-yl)benzyl]amine
N-Methyl-N-[3-(1H-1,2,4-triazol-1-yl)benzyl]amine 97%
CAS Number
879896-43-2
MDL Number
MFCD08435864
PubChem SID
162079293
PubChem CID
18525742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2758226  LogD (pH = 7.4) -1.4235203 
Log P 0.9308935  Molar Refractivity 56.8418 cm3
Polarizability 21.73787 Å3 Polar Surface Area 42.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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