Home > Compound List > Compound details
105362-45-6 molecular structure
click picture or here to close

(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methanamine

ChemBase ID: 80657
Molecular Formular: C10H12N4
Molecular Mass: 188.22908
Monoisotopic Mass: 188.1061964
SMILES and InChIs

SMILES:
n1(c2ccccc2)nc(CN)c(n1)C
Canonical SMILES:
NCc1nn(nc1C)c1ccccc1
InChI:
InChI=1S/C10H12N4/c1-8-10(7-11)13-14(12-8)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
InChIKey:
NUKMUNLDDAJKOE-UHFFFAOYSA-N

Cite this record

CBID:80657 http://www.chembase.cn/molecule-80657.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methanamine
IUPAC Traditional name
(5-methyl-2-phenyl-1,2,3-triazol-4-yl)methanamine
Synonyms
(5-Methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methylamine
4-(Aminomethyl)-5-methyl-2-phenyl-2H-1,2,3-triazole
(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methylamine
CAS Number
105362-45-6
MDL Number
MFCD02682049
PubChem SID
162067777
PubChem CID
2776450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8434659  LogD (pH = 7.4) -0.082525074 
Log P 0.6411  Molar Refractivity 66.2103 cm3
Polarizability 21.648193 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
Corrosive/Store under Argon expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

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