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38956-68-2 molecular structure
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3-chloro-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine

ChemBase ID: 88713
Molecular Formular: C6H5ClN4
Molecular Mass: 168.5837
Monoisotopic Mass: 168.02027386
SMILES and InChIs

SMILES:
n12c(nnc1Cl)ccc(n2)C
Canonical SMILES:
Cc1ccc2n(n1)c(Cl)nn2
InChI:
InChI=1S/C6H5ClN4/c1-4-2-3-5-8-9-6(7)11(5)10-4/h2-3H,1H3
InChIKey:
NLSOOCAKGQUMNE-UHFFFAOYSA-N

Cite this record

CBID:88713 http://www.chembase.cn/molecule-88713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
IUPAC Traditional name
3-chloro-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
Synonyms
3-Chloro-6-methyl[1,2,4]triazolo[4,3-b]pyridazine
CAS Number
38956-68-2
MDL Number
MFCD00193097
PubChem SID
162075632
PubChem CID
657805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 657805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7379022  LogD (pH = 7.4) 0.73790544 
Log P 0.73790544  Molar Refractivity 53.6072 cm3
Polarizability 15.345338 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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