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852627-78-2 molecular structure
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4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

ChemBase ID: 123548
Molecular Formular: C11H14N4
Molecular Mass: 202.25566
Monoisotopic Mass: 202.12184647
SMILES and InChIs

SMILES:
n12c(nnc1cccc2)C1CCNCC1
Canonical SMILES:
N1CCC(CC1)c1nnc2n1cccc2
InChI:
InChI=1S/C11H14N4/c1-2-8-15-10(3-1)13-14-11(15)9-4-6-12-7-5-9/h1-3,8-9,12H,4-7H2
InChIKey:
AQOMRKUKXBCFMY-UHFFFAOYSA-N

Cite this record

CBID:123548 http://www.chembase.cn/molecule-123548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
IUPAC Traditional name
4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
Synonyms
3-(piperidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
3-(4-piperidinyl)[1,2,4]triazolo[4,3-a]pyridine
CAS Number
852627-78-2
MDL Number
MFCD07364378
PubChem SID
162217901
PubChem CID
4962747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.193672  LogD (pH = 7.4) -2.4893234 
Log P 0.025740383  Molar Refractivity 61.0249 cm3
Polarizability 22.328854 Å3 Polar Surface Area 42.22 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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