4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one

C17H14N4O3S2 — CID 54769182

IUPAC4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-4-2-1-3-5-12)20-17(19-15)26-11-13-6-8-14(9-7-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
InChIKeyAZDZBZFUDDHCPQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.66
Rot. Bonds7

About 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one

4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 54769182) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID54769182
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-4-2-1-3-5-12)20-17(19-15)26-11-13-6-8-14(9-7-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
InChIKeyAZDZBZFUDDHCPQ-UHFFFAOYSA-N
XLogP3.66
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 54769182) is 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is O=c1nc(SCc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is AZDZBZFUDDHCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-4-2-1-3-5-12)20-17(19-15)26-11-13-6-8-14(9-7-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22).
What are the key properties of 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one has a molecular weight of 386.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 54769182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).