3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole

C23H19N5O5S — CID 155554304

IUPAC3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(Cn2c(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H19N5O5S/c1-33-21-9-7-16(8-10-21)14-26-22(18-5-3-2-4-6-18)24-25-23(26)34-15-17-11-19(27(29)30)13-20(12-17)28(31)32/h2-13H,14-15H2,1H3
InChIKeyWWVKRYLREAGMIL-UHFFFAOYSA-N
MW477.50 g/mol
LogP5.11
Rot. Bonds9

About 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole

3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole (PubChem CID 155554304) has the molecular formula C23H19N5O5S and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
PubChem CID155554304
Molecular FormulaC23H19N5O5S
Molecular Weight477.50 g/mol
Exact Mass477.11
IUPAC Name3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(Cn2c(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H19N5O5S/c1-33-21-9-7-16(8-10-21)14-26-22(18-5-3-2-4-6-18)24-25-23(26)34-15-17-11-19(27(29)30)13-20(12-17)28(31)32/h2-13H,14-15H2,1H3
InChIKeyWWVKRYLREAGMIL-UHFFFAOYSA-N
XLogP5.11
TPSA126.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole (CID 155554304) is 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole is COc1ccc(Cn2c(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
The InChIKey is WWVKRYLREAGMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5S/c1-33-21-9-7-16(8-10-21)14-26-22(18-5-3-2-4-6-18)24-25-23(26)34-15-17-11-19(27(29)30)13-20(12-17)28(31)32/h2-13H,14-15H2,1H3.
What are the key properties of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole has a molecular weight of 477.50 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 155554304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).