Home > Compound List > Compound details
162104042 molecular structure
click picture or here to close

N-(2-aminoethyl)-1-methyl-1H-1,2,4-triazol-5-amine

ChemBase ID: 72162
Molecular Formular: C5H11N5
Molecular Mass: 141.17434
Monoisotopic Mass: 141.10144538
SMILES and InChIs

SMILES:
n1c(n(nc1)C)NCCN
Canonical SMILES:
Cn1ncnc1NCCN
InChI:
InChI=1S/C5H11N5/c1-10-5(7-3-2-6)8-4-9-10/h4H,2-3,6H2,1H3,(H,7,8,9)
InChIKey:
LDHYMADOONFXAL-UHFFFAOYSA-N

Cite this record

CBID:72162 http://www.chembase.cn/molecule-72162.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminoethyl)-1-methyl-1H-1,2,4-triazol-5-amine
IUPAC Traditional name
N-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-amine
Synonyms
N-(1-Methyl-1H-1,2,4-triazol-5-yl)ethane-1,2-diamine
N1-(1-methyl-1H-1,2,4-triazol-5-yl)ethane-1,2-diamine
PubChem SID
162104042
PubChem CID
60178973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 60178973 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.321423  H Acceptors
H Donor LogD (pH = 5.5) -3.9278314 
LogD (pH = 7.4) -3.0802102  Log P -0.92536944 
Molar Refractivity 51.7524 cm3 Polarizability 14.384186 Å3
Polar Surface Area 68.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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