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4512-00-9 molecular structure
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5,6-diphenyl-2,3-dihydro-1,2,4-triazin-3-one

ChemBase ID: 108676
Molecular Formular: C15H11N3O
Molecular Mass: 249.26734
Monoisotopic Mass: 249.09021199
SMILES and InChIs

SMILES:
O=c1[nH]nc(c2ccccc2)c(n1)c1ccccc1
Canonical SMILES:
O=c1[nH]nc(c(n1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H11N3O/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
InChIKey:
VTOJJDGNQGCRLP-UHFFFAOYSA-N

Cite this record

CBID:108676 http://www.chembase.cn/molecule-108676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diphenyl-2,3-dihydro-1,2,4-triazin-3-one
IUPAC Traditional name
as-triazin-3-ol, 5,6-diphenyl-
Synonyms
5,6-DIPHENYL-3-HYDROXY-1,2,4-TRIAZINE
CAS Number
4512-00-9
EC Number
224-833-6
PubChem SID
162094625
PubChem CID
20601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208289 external link Add to cart Please log in.
Data Source Data ID
PubChem 20601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.044016  H Acceptors
H Donor LogD (pH = 5.5) 2.9137368 
LogD (pH = 7.4) 2.9052234  Log P 2.913848 
Molar Refractivity 72.6296 cm3 Polarizability 27.35101 Å3
Polar Surface Area 53.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
XZ2852000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208289 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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