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423165-13-3 molecular structure
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8-benzyl-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane

ChemBase ID: 161633
Molecular Formular: C20H28N4
Molecular Mass: 324.46312
Monoisotopic Mass: 324.23139692
SMILES and InChIs

SMILES:
C12N(C(CC(C1)n1c(nnc1C)C(C)C)CC2)Cc1ccccc1
Canonical SMILES:
Cc1nnc(n1C1CC2CCC(C1)N2Cc1ccccc1)C(C)C
InChI:
InChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3
InChIKey:
YHGHRIAZABSSGB-UHFFFAOYSA-N

Cite this record

CBID:161633 http://www.chembase.cn/molecule-161633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-benzyl-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
IUPAC Traditional name
8-benzyl-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
Synonyms
3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-(3-exo)-8-azabicyclo[3.2.1]octane
8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]octane
CAS Number
423165-13-3
PubChem SID
162255768
PubChem CID
9967061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B281420 external link Add to cart
PubChem 9967061 external link
Data Source Data ID Price
TRC
B281420 external link Add to cart Please log in.
Data Source Data ID
PubChem 9967061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.44396356  LogD (pH = 7.4) 0.98301506 
Log P 2.8842626  Molar Refractivity 99.1536 cm3
Polarizability 37.79798 Å3 Polar Surface Area 33.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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