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158147-52-5 molecular structure
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4-(1H-1,2,4-triazol-1-yl)butanoic acid

ChemBase ID: 16142
Molecular Formular: C6H9N3O2
Molecular Mass: 155.15456
Monoisotopic Mass: 155.06947654
SMILES and InChIs

SMILES:
n1cnn(c1)CCCC(=O)O
Canonical SMILES:
OC(=O)CCCn1cncn1
InChI:
InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
InChIKey:
CHXJINAQOAKBSQ-UHFFFAOYSA-N

Cite this record

CBID:16142 http://www.chembase.cn/molecule-16142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-1,2,4-triazol-1-yl)butanoic acid
IUPAC Traditional name
4-(1,2,4-triazol-1-yl)butanoic acid
Synonyms
4-(1H-1,2,4-triazol-1-yl)butanoic acid
4-(1H-1,2,4-Triazol-1-yl)butyric acid
4-[1,2,4]Triazol-1-yl-butyric acid
CAS Number
158147-52-5
MDL Number
MFCD06801317
PubChem SID
160979449
PubChem CID
3157456

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7487051  H Acceptors
H Donor LogD (pH = 5.5) -2.0839796 
LogD (pH = 7.4) -3.588318  Log P -0.45661202 
Molar Refractivity 49.6745 cm3 Polarizability 14.244405 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140 - 142°C expand Show data source
Partition Coefficient
-1.193 expand Show data source
Hydrophobicity(logP)
-0.376 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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