Home > Compound List > Compound details
21505-06-6 molecular structure
click picture or here to close

5-N-benzyl-1H-1,2,4-triazole-3,5-diamine

ChemBase ID: 307749
Molecular Formular: C9H11N5
Molecular Mass: 189.21714
Monoisotopic Mass: 189.10144538
SMILES and InChIs

SMILES:
n1c(n[nH]c1NCc1ccccc1)N
Canonical SMILES:
Nc1n[nH]c(n1)NCc1ccccc1
InChI:
InChI=1S/C9H11N5/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,10,11,12,13,14)
InChIKey:
STKMUWKEILTMII-UHFFFAOYSA-N

Cite this record

CBID:307749 http://www.chembase.cn/molecule-307749.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-N-benzyl-1H-1,2,4-triazole-3,5-diamine
IUPAC Traditional name
3-N-benzyl-2H-1,2,4-triazole-3,5-diamine
Synonyms
N~5~-benzyl-1H-1,2,4-triazole-3,5-diamine
CAS Number
21505-06-6
MDL Number
MFCD20502587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4022738 external link Add to cart
Data Source Data ID Price
ChemBridge
4022738 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3154311  LogD (pH = 7.4) 1.322182 
Log P 1.3222715  Molar Refractivity 57.8456 cm3
Polarizability 19.956856 Å3 Polar Surface Area 79.62 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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