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915920-86-4 molecular structure
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3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine

ChemBase ID: 125045
Molecular Formular: C12H18N4
Molecular Mass: 218.29812
Monoisotopic Mass: 218.1531466
SMILES and InChIs

SMILES:
C12(n3ncnc3)CC3(CC(C2)CC(C1)C3)N
Canonical SMILES:
NC12CC3CC(C1)CC(C2)(C3)n1cncn1
InChI:
InChI=1S/C12H18N4/c13-11-2-9-1-10(3-11)5-12(4-9,6-11)16-8-14-7-15-16/h7-10H,1-6,13H2
InChIKey:
MEBRHDOGOQBNLX-UHFFFAOYSA-N

Cite this record

CBID:125045 http://www.chembase.cn/molecule-125045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine
IUPAC Traditional name
3-(1,2,4-triazol-1-yl)adamantan-1-amine
Synonyms
(1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine
3-(1H-1,2,4-triazol-1-yl)-1-adamantanamine
CAS Number
915920-86-4
MDL Number
MFCD08691741
PubChem SID
162219398
PubChem CID
45791303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.7199032  LogD (pH = 7.4) -2.5682814 
Log P 0.31110963  Molar Refractivity 73.0483 cm3
Polarizability 23.929487 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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