Home > Compound List > Compound details
1680-44-0 molecular structure
click picture or here to close

4-phenyl-1H-1,2,3-triazole

ChemBase ID: 798697
Molecular Formular: C8H7N3
Molecular Mass: 145.16128
Monoisotopic Mass: 145.06399724
SMILES and InChIs

SMILES:
[nH]1nnc(c1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1c[nH]nn1
InChI:
InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)
InChIKey:
LUEYUHCBBXWTQT-UHFFFAOYSA-N

Cite this record

CBID:798697 http://www.chembase.cn/molecule-798697.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1H-1,2,3-triazole
5-phenyl-1H-1,2,3-triazole
IUPAC Traditional name
1H-1,2,3-triazole, 4-phenyl-
4-phenyl-3H-1,2,3-triazole
Synonyms
4-phenyl-1h-1,2,3-triazole
5-PHENYL-1H-1,2,3-TRIAZOLE
CAS Number
1680-44-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.334356  H Acceptors
H Donor LogD (pH = 5.5) 1.4631549 
LogD (pH = 7.4) 1.4172261  Log P 1.4637804 
Molar Refractivity 43.1161 cm3 Polarizability 17.234428 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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