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423165-07-5 molecular structure
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(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane

ChemBase ID: 294619
Molecular Formular: C13H22N4
Molecular Mass: 234.34058
Monoisotopic Mass: 234.18444672
SMILES and InChIs

SMILES:
[C@@H]12CC[C@@H](C[C@H](C1)n1c(C)nnc1C(C)C)N2
Canonical SMILES:
Cc1nnc(n1[C@@H]1C[C@@H]2CC[C@H](C1)N2)C(C)C
InChI:
InChI=1S/C13H22N4/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12-
InChIKey:
CEIRCCADSFHOQD-ZSBIGDGJSA-N

Cite this record

CBID:294619 http://www.chembase.cn/molecule-294619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
IUPAC Traditional name
(1R,3S,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
Synonyms
(1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
CAS Number
423165-07-5
MDL Number
MFCD12912695
PubChem SID
180680150
PubChem CID
11356762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD234825 Please log in.
Data Source Data ID
PubChem 11356762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4661684  LogD (pH = 7.4) -2.3404748 
Log P 0.77674156  Molar Refractivity 69.2463 cm3
Polarizability 26.35012 Å3 Polar Surface Area 42.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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