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4290-98-6 molecular structure
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2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-thiol

ChemBase ID: 113700
Molecular Formular: C8H6N4S
Molecular Mass: 190.22504
Monoisotopic Mass: 190.03131721
SMILES and InChIs

SMILES:
n12c(nnc1S)[nH]c1c2cccc1
Canonical SMILES:
Sc1nnc2n1c1ccccc1[nH]2
InChI:
InChI=1S/C8H6N4S/c13-8-11-10-7-9-5-3-1-2-4-6(5)12(7)8/h1-4H,(H,9,10)(H,11,13)
InChIKey:
BJNKXZQNKYMVMM-UHFFFAOYSA-N

Cite this record

CBID:113700 http://www.chembase.cn/molecule-113700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-thiol
IUPAC Traditional name
2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-thiol
Synonyms
9H-[1,2,4]Triazolo[4,3-a]benzimidazole-3-thiol
CAS Number
4290-98-6
MDL Number
MFCD01103518
PubChem SID
162098045
PubChem CID
718010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 718010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.749929  H Acceptors
H Donor LogD (pH = 5.5) 1.0605779 
LogD (pH = 7.4) 0.90801734  Log P 1.063 
Molar Refractivity 65.1633 cm3 Polarizability 20.680883 Å3
Polar Surface Area 45.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
287 - 289°C expand Show data source
Partition Coefficient
3.22553 expand Show data source
Hydrophobicity(logP)
1.915 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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