Home > Compound List > Compound details
162104025 molecular structure
click picture or here to close

tert-butyl N-[2-(3-benzamido-1H-1,2,4-triazol-5-yl)ethyl]carbamate

ChemBase ID: 71945
Molecular Formular: C16H21N5O3
Molecular Mass: 331.36964
Monoisotopic Mass: 331.16443956
SMILES and InChIs

SMILES:
[nH]1c(nc(n1)NC(=O)c1ccccc1)CCNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(c1ccccc1)Nc1nc([nH]n1)CCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)17-10-9-12-18-14(21-20-12)19-13(22)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)
InChIKey:
DVIBQAUMRXIHGP-UHFFFAOYSA-N

Cite this record

CBID:71945 http://www.chembase.cn/molecule-71945.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(3-benzamido-1H-1,2,4-triazol-5-yl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(5-benzamido-2H-1,2,4-triazol-3-yl)ethyl]carbamate
Synonyms
tert-Butyl {2-[3-(benzoylamino)-1H-1,2,4-triazol-5-yl]ethyl}carbamate
PubChem SID
162104025
PubChem CID
56763772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077568 external link Add to cart Please log in.
Data Source Data ID
PubChem 56763772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.058254  H Acceptors
H Donor LogD (pH = 5.5) 2.2884753 
LogD (pH = 7.4) 2.2072294  Log P 2.2896261 
Molar Refractivity 91.7718 cm3 Polarizability 33.7078 Å3
Polar Surface Area 109.0 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