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720706-28-5 molecular structure
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2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid

ChemBase ID: 293503
Molecular Formular: C5H7N3O2
Molecular Mass: 141.12798
Monoisotopic Mass: 141.05382648
SMILES and InChIs

SMILES:
Cc1nnc(CC(=O)O)[nH]1
Canonical SMILES:
Cc1nnc([nH]1)CC(=O)O
InChI:
InChI=1S/C5H7N3O2/c1-3-6-4(8-7-3)2-5(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
InChIKey:
RIRHAWIZPRZONH-UHFFFAOYSA-N

Cite this record

CBID:293503 http://www.chembase.cn/molecule-293503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid
2-(5-methyl-4H-1,2,4-triazol-3-yl)acetic acid
2-(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
IUPAC Traditional name
(5-methyl-2H-1,2,4-triazol-3-yl)acetic acid
(5-methyl-4H-1,2,4-triazol-3-yl)acetic acid
(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
Synonyms
(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid
2-(5-Methyl-4H-1,2,4-triazol-3-yl)acetic acid
(5-METHYL-2H-[1,2,4]TRIAZOL-3-YL)-ACETIC ACID
2-(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CAS Number
720706-28-5
MDL Number
MFCD05864547
PubChem SID
180679034
PubChem CID
7019477

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.425219  H Acceptors
H Donor LogD (pH = 5.5) -1.9124179 
LogD (pH = 7.4) -3.2641728  Log P -0.0027775557 
Molar Refractivity 34.3287 cm3 Polarizability 12.360746 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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