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96259-33-5 molecular structure
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6-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-5-carboxamide

ChemBase ID: 804457
Molecular Formular: C5H6N4O2S
Molecular Mass: 186.19174
Monoisotopic Mass: 186.02114645
SMILES and InChIs

SMILES:
n1nc(nc(c1O)C(=O)N)SC
Canonical SMILES:
CSc1nnc(c(n1)C(=O)N)O
InChI:
InChI=1S/C5H6N4O2S/c1-12-5-7-2(3(6)10)4(11)8-9-5/h1H3,(H2,6,10)(H,8,11)
InChIKey:
DPVNEHIILRGEOJ-UHFFFAOYSA-N

Cite this record

CBID:804457 http://www.chembase.cn/molecule-804457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-5-carboxamide
IUPAC Traditional name
6-hydroxy-3-(methylsulfanyl)-1,2,4-triazine-5-carboxamide
Synonyms
6-HYDROXY-3-(METHYLTHIO)-1,2,4-TRIAZINE-5-CARBOXAMIDE
CAS Number
96259-33-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21430 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21430 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.379158  H Acceptors
H Donor LogD (pH = 5.5) 0.5015413 
LogD (pH = 7.4) -0.42848274  Log P 0.5543515 
Molar Refractivity 46.2913 cm3 Polarizability 16.214813 Å3
Polar Surface Area 101.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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