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

4-(4-methylphenyl)-3-[(propan-2-yloxy)methyl]-4H-1,2,4-triazole

ChemBase ID: 510123
Molecular Formular: C13H17N3O
Molecular Mass: 231.29358
Monoisotopic Mass: 231.13716218
SMILES and InChIs

SMILES:
n1(c(nnc1)COC(C)C)c1ccc(cc1)C
Canonical SMILES:
CC(OCc1nncn1c1ccc(cc1)C)C
InChI:
InChI=1S/C13H17N3O/c1-10(2)17-8-13-15-14-9-16(13)12-6-4-11(3)5-7-12/h4-7,9-10H,8H2,1-3H3
InChIKey:
HTFHHKYMCLQYKD-UHFFFAOYSA-N

Cite this record

CBID:510123 http://www.chembase.cn/molecule-510123.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylphenyl)-3-[(propan-2-yloxy)methyl]-4H-1,2,4-triazole
IUPAC Traditional name
3-(isopropoxymethyl)-4-(4-methylphenyl)-1,2,4-triazole
Synonyms
3-(isopropoxymethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40476047 external link Add to cart
Data Source Data ID Price
ChemBridge
40476047 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.01166  LogD (pH = 7.4) 2.0117056 
Log P 2.011706  Molar Refractivity 79.3253 cm3
Polarizability 26.35323 Å3 Polar Surface Area 39.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.76  LOG S -3.25 
Polar Surface Area 39.94 Å2 Rotatable Bonds

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