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373356-32-2 molecular structure
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2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid

ChemBase ID: 312535
Molecular Formular: C6H9N3O2
Molecular Mass: 155.15456
Monoisotopic Mass: 155.06947654
SMILES and InChIs

SMILES:
n1cnn(c1)CC(C(=O)O)C
Canonical SMILES:
CC(C(=O)O)Cn1cncn1
InChI:
InChI=1S/C6H9N3O2/c1-5(6(10)11)2-9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
InChIKey:
OVRXBUIJPGFSBE-UHFFFAOYSA-N

Cite this record

CBID:312535 http://www.chembase.cn/molecule-312535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid
IUPAC Traditional name
2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
Synonyms
2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CAS Number
373356-32-2
MDL Number
MFCD07186494

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8943212  LogD (pH = 7.4) -3.3596487 
Log P -0.21625558  Molar Refractivity 49.494 cm3
Polarizability 14.244377 Å3 Polar Surface Area 68.01 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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