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154594-15-7 molecular structure
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N-[4-(4H-1,2,4-triazol-4-yl)phenyl]acetamide

ChemBase ID: 302356
Molecular Formular: C10H10N4O
Molecular Mass: 202.2126
Monoisotopic Mass: 202.08546096
SMILES and InChIs

SMILES:
CC(=O)Nc1ccc(cc1)n1cnnc1
Canonical SMILES:
CC(=O)Nc1ccc(cc1)n1cnnc1
InChI:
InChI=1S/C10H10N4O/c1-8(15)13-9-2-4-10(5-3-9)14-6-11-12-7-14/h2-7H,1H3,(H,13,15)
InChIKey:
RBAFMDFJFDEJBG-UHFFFAOYSA-N

Cite this record

CBID:302356 http://www.chembase.cn/molecule-302356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(4H-1,2,4-triazol-4-yl)phenyl]acetamide
IUPAC Traditional name
N-[4-(1,2,4-triazol-4-yl)phenyl]acetamide
Synonyms
4-(4-Acetamidophenyl)-1,2,4-triazole
4'-(1,2,4-Triazol-4-yl)acetanilide
4'-(12,4-三噁唑-4-基)乙腈
CAS Number
154594-15-7
EC Number
000-000-0
MDL Number
MFCD01075653
Beilstein Number
7639486

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L13628 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.750883  H Acceptors
H Donor LogD (pH = 5.5) 0.0135332085 
LogD (pH = 7.4) 0.013667302  Log P 0.013669014 
Molar Refractivity 69.0856 cm3 Polarizability 21.410942 Å3
Polar Surface Area 59.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
284-286°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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