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884504-87-4 molecular structure
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5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid

ChemBase ID: 33593
Molecular Formular: C6H7N3O2
Molecular Mass: 153.13868
Monoisotopic Mass: 153.05382648
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCC2)C(=O)O
Canonical SMILES:
OC(=O)c1nnc2n1CCC2
InChI:
InChI=1S/C6H7N3O2/c10-6(11)5-8-7-4-2-1-3-9(4)5/h1-3H2,(H,10,11)
InChIKey:
UOWJJYRMEMYUMS-UHFFFAOYSA-N

Cite this record

CBID:33593 http://www.chembase.cn/molecule-33593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid
IUPAC Traditional name
5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid
Synonyms
6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid
CAS Number
884504-87-4
MDL Number
MFCD05864576
PubChem SID
160996900
PubChem CID
592621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.146851  H Acceptors
H Donor LogD (pH = 5.5) -2.8697617 
LogD (pH = 7.4) -3.9585838  Log P -0.6569755 
Molar Refractivity 38.1951 cm3 Polarizability 13.40231 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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