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

C22H17FN4O2S — CID 2194086

IUPAC3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN4O2S/c23-18-8-12-19(13-9-18)26-21(14-16-4-2-1-3-5-16)24-25-22(26)30-15-17-6-10-20(11-7-17)27(28)29/h1-13H,14-15H2
InChIKeyHRTZNPGOXKHNTG-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.20
Rot. Bonds7

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

3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2194086) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2194086
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FN4O2S/c23-18-8-12-19(13-9-18)26-21(14-16-4-2-1-3-5-16)24-25-22(26)30-15-17-6-10-20(11-7-17)27(28)29/h1-13H,14-15H2
InChIKeyHRTZNPGOXKHNTG-UHFFFAOYSA-N
XLogP5.20
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.20
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'}

Analyze 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 2194086) is 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is HRTZNPGOXKHNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-18-8-12-19(13-9-18)26-21(14-16-4-2-1-3-5-16)24-25-22(26)30-15-17-6-10-20(11-7-17)27(28)29/h1-13H,14-15H2.
What are the key properties of 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 420.47 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2194086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).