3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C23H20N4O2S — CID 2194280

IUPAC3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H20N4O2S/c1-17-6-5-9-21(14-17)26-22(15-18-7-3-2-4-8-18)24-25-23(26)30-16-19-10-12-20(13-11-19)27(28)29/h2-14H,15-16H2,1H3
InChIKeyJOMVOKWUUZWSBC-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.37
Rot. Bonds7

About 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2194280) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2194280
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H20N4O2S/c1-17-6-5-9-21(14-17)26-22(15-18-7-3-2-4-8-18)24-25-23(26)30-16-19-10-12-20(13-11-19)27(28)29/h2-14H,15-16H2,1H3
InChIKeyJOMVOKWUUZWSBC-UHFFFAOYSA-N
XLogP5.37
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 2194280) is 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is Cc1cccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is JOMVOKWUUZWSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-17-6-5-9-21(14-17)26-22(15-18-7-3-2-4-8-18)24-25-23(26)30-16-19-10-12-20(13-11-19)27(28)29/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 416.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2194280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).