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84497-70-1 molecular structure
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3-(1H-1,2,4-triazol-1-yl)propan-1-ol

ChemBase ID: 144354
Molecular Formular: C5H9N3O
Molecular Mass: 127.14446
Monoisotopic Mass: 127.07456192
SMILES and InChIs

SMILES:
c1ncn(n1)CCCO
Canonical SMILES:
OCCCn1cncn1
InChI:
InChI=1S/C5H9N3O/c9-3-1-2-8-5-6-4-7-8/h4-5,9H,1-3H2
InChIKey:
IFIXOVUEWNCJED-UHFFFAOYSA-N

Cite this record

CBID:144354 http://www.chembase.cn/molecule-144354.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)propan-1-ol
IUPAC Traditional name
3-(1,2,4-triazol-1-yl)propan-1-ol
Synonyms
3-(1H-1,2,4-Triazol-1-yl)propan-1-ol
3-(1H-1,2,4-triazol-1-yl)propan-1-ol
CAS Number
84497-70-1
MDL Number
MFCD03727266
PubChem SID
162238569
PubChem CID
4711802

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4711802 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.920014  H Acceptors
H Donor LogD (pH = 5.5) -0.91580087 
LogD (pH = 7.4) -0.9155591  Log P -0.915556 
Molar Refractivity 45.2932 cm3 Polarizability 12.368172 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C5H9N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01094 external link
Analysis Note
may contain up to 0.5 eq water
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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