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876316-32-4 molecular structure
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methyl({[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine

ChemBase ID: 92552
Molecular Formular: C11H14N4
Molecular Mass: 202.25566
Monoisotopic Mass: 202.12184647
SMILES and InChIs

SMILES:
n1cncn1Cc1cc(ccc1)CNC
Canonical SMILES:
CNCc1cccc(c1)Cn1cncn1
InChI:
InChI=1S/C11H14N4/c1-12-6-10-3-2-4-11(5-10)7-15-9-13-8-14-15/h2-5,8-9,12H,6-7H2,1H3
InChIKey:
NALBKEBGCSWKQW-UHFFFAOYSA-N

Cite this record

CBID:92552 http://www.chembase.cn/molecule-92552.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-ylmethyl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine
Synonyms
N-methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]amine
N-Methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]amine 97%
CAS Number
876316-32-4
MDL Number
MFCD08435872
PubChem SID
162079250
PubChem CID
18525777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1951263  LogD (pH = 7.4) -1.2201315 
Log P 0.99740815  Molar Refractivity 71.9961 cm3
Polarizability 22.813116 Å3 Polar Surface Area 42.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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