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1256643-20-5 molecular structure
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3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol

ChemBase ID: 309257
Molecular Formular: C5H8ClN3O
Molecular Mass: 161.58952
Monoisotopic Mass: 161.03558957
SMILES and InChIs

SMILES:
n1c(n[nH]c1CCCO)Cl
Canonical SMILES:
OCCCc1nc(n[nH]1)Cl
InChI:
InChI=1S/C5H8ClN3O/c6-5-7-4(8-9-5)2-1-3-10/h10H,1-3H2,(H,7,8,9)
InChIKey:
XSLKVRZOQUPPCE-UHFFFAOYSA-N

Cite this record

CBID:309257 http://www.chembase.cn/molecule-309257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol
IUPAC Traditional name
3-(5-chloro-2H-1,2,4-triazol-3-yl)propan-1-ol
Synonyms
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-propanol
CAS Number
1256643-20-5
MDL Number
MFCD20502803

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3307806  LogD (pH = 7.4) 0.31786236 
Log P 0.33095112  Molar Refractivity 40.0154 cm3
Polarizability 14.455958 Å3 Polar Surface Area 61.8 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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