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27182-43-0 molecular structure
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2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

ChemBase ID: 120846
Molecular Formular: C7H11N3O
Molecular Mass: 153.18174
Monoisotopic Mass: 153.09021199
SMILES and InChIs

SMILES:
n12c(=O)[nH]nc1CCCCC2
Canonical SMILES:
O=c1[nH]nc2n1CCCCC2
InChI:
InChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
InChIKey:
LBVMECGJURCSOI-UHFFFAOYSA-N

Cite this record

CBID:120846 http://www.chembase.cn/molecule-120846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
IUPAC Traditional name
2H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
Synonyms
6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a]azepin-3(5H)-one
2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
CAS Number
27182-43-0
MDL Number
MFCD00729341
PubChem SID
162215199
PubChem CID
658233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 658233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.517774  H Acceptors
H Donor LogD (pH = 5.5) 0.7799541 
LogD (pH = 7.4) 0.7796518  Log P 0.77995795 
Molar Refractivity 40.1596 cm3 Polarizability 15.278986 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.184 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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