4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine

C28H28F3N7O2S3 — CID 20823496

IUPAC4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Sc3ccccc3C)nc(Sc3ccccc3C)n2)c(NSOOC(F)(F)F)c1
InChIInChI=1S/C28H28F3N7O2S3/c1-5-38(6-2)20-15-16-21(22(17-20)37-43-40-39-28(29,30)31)35-36-25-32-26(41-23-13-9-7-11-18(23)3)34-27(33-25)42-24-14-10-8-12-19(24)4/h7-17,37H,5-6H2,1-4H3/b36-35+
InChIKeyOSMDZDWQYMYJFX-ULDVOPSXSA-N
MW647.77 g/mol
LogP9.50
Rot. Bonds13

About 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine

4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine (PubChem CID 20823496) has the molecular formula C28H28F3N7O2S3 and a molecular weight of 647.77 g/mol. Its IUPAC name is 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine
PubChem CID20823496
Molecular FormulaC28H28F3N7O2S3
Molecular Weight647.77 g/mol
Exact Mass647.14
IUPAC Name4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Sc3ccccc3C)nc(Sc3ccccc3C)n2)c(NSOOC(F)(F)F)c1
InChIInChI=1S/C28H28F3N7O2S3/c1-5-38(6-2)20-15-16-21(22(17-20)37-43-40-39-28(29,30)31)35-36-25-32-26(41-23-13-9-7-11-18(23)3)34-27(33-25)42-24-14-10-8-12-19(24)4/h7-17,37H,5-6H2,1-4H3/b36-35+
InChIKeyOSMDZDWQYMYJFX-ULDVOPSXSA-N
XLogP9.50
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)diazenyl]-5-(diethylamino)phenol
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4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine
CID 162548895
cyclohexyl 5-[[4-[2,4-dimethylpentan-2-yl(ethyl)amino]-2-(trifluoromethylsulfanylamino)phenyl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine?
The IUPAC name of 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine (CID 20823496) is 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine?
The canonical SMILES for 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine is CCN(CC)c1ccc(/N=N/c2nc(Sc3ccccc3C)nc(Sc3ccccc3C)n2)c(NSOOC(F)(F)F)c1.
What is the InChIKey of 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine?
The InChIKey is OSMDZDWQYMYJFX-ULDVOPSXSA-N. The full InChI is InChI=1S/C28H28F3N7O2S3/c1-5-38(6-2)20-15-16-21(22(17-20)37-43-40-39-28(29,30)31)35-36-25-32-26(41-23-13-9-7-11-18(23)3)34-27(33-25)42-24-14-10-8-12-19(24)4/h7-17,37H,5-6H2,1-4H3/b36-35+.
What are the key properties of 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine?
4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine has a molecular weight of 647.77 g/mol, XLogP of 9.50, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 20823496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).