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21743-55-5 molecular structure
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2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid

ChemBase ID: 34474
Molecular Formular: C4H6N4O2
Molecular Mass: 142.11604
Monoisotopic Mass: 142.04907545
SMILES and InChIs

SMILES:
n1(nnnc1C)CC(=O)O
Canonical SMILES:
OC(=O)Cn1nnnc1C
InChI:
InChI=1S/C4H6N4O2/c1-3-5-6-7-8(3)2-4(9)10/h2H2,1H3,(H,9,10)
InChIKey:
QMGRTPHVXPNNBK-UHFFFAOYSA-N

Cite this record

CBID:34474 http://www.chembase.cn/molecule-34474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid
IUPAC Traditional name
(5-methyl-1,2,3,4-tetrazol-1-yl)acetic acid
Synonyms
(5-Methyl-1H-tetrazol-1-yl)acetic acid
CAS Number
21743-55-5
MDL Number
MFCD01230441
PubChem SID
160997781
PubChem CID
5077792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5077792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1338193  H Acceptors
H Donor LogD (pH = 5.5) -3.3856425 
LogD (pH = 7.4) -4.50265  Log P -1.0462402 
Molar Refractivity 44.0599 cm3 Polarizability 11.598527 Å3
Polar Surface Area 80.9 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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