6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol

C20H14Cl2N6O4S — CID 135978946

About 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol

6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol (PubChem CID 135978946) has the molecular formula C20H14Cl2N6O4S and a molecular weight of 505.34 g/mol. Its IUPAC name is 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol.

Molecular Properties

• Compound Name: 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
• PubChem CID: 135978946
• Molecular Formula: C20H14Cl2N6O4S
• Molecular Weight: 505.34 g/mol
• Exact Mass: 504.02
• IUPAC Name: 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
• SMILES: Cc1ccc(/N=N/c2c(SOOO)cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1
• InChI: InChI=1S/C20H14Cl2N6O4S/c1-10-2-4-12(5-3-10)27-28-16-15(33-32-31-30)9-11-8-13(6-7-14(11)17(16)29)23-20-25-18(21)24-19(22)26-20/h2-9,29-30H,1H3,(H,23,24,25,26)/b28-27+
• InChIKey: VWGQNROFNROCPB-BYYHNAKLSA-N
• XLogP: 6.93
• TPSA: 134.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	505.34
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The IUPAC name of 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol (CID 135978946) is 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol.

What is the SMILES notation for 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The canonical SMILES for 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol is Cc1ccc(/N=N/c2c(SOOO)cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1.

What is the InChIKey of 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The InChIKey is VWGQNROFNROCPB-BYYHNAKLSA-N. The full InChI is InChI=1S/C20H14Cl2N6O4S/c1-10-2-4-12(5-3-10)27-28-16-15(33-32-31-30)9-11-8-13(6-7-14(11)17(16)29)23-20-25-18(21)24-19(22)26-20/h2-9,29-30H,1H3,(H,23,24,25,26)/b28-27+.

What are the key properties of 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol has a molecular weight of 505.34 g/mol, XLogP of 6.93, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 135978946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).