4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

C23H17F3N4O2S — CID 155539364

IUPAC4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)19-11-18(12-20(13-19)30(31)32)21-27-28-22(33-15-17-9-5-2-6-10-17)29(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyCJGATUYITYPANU-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.21
Rot. Bonds7

About 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 155539364) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID155539364
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O2S/c24-23(25,26)19-11-18(12-20(13-19)30(31)32)21-27-28-22(33-15-17-9-5-2-6-10-17)29(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyCJGATUYITYPANU-UHFFFAOYSA-N
XLogP6.21
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.21
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 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-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

Related Compounds

5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 9984360
5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10055421
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-Benzyl-3-(methylsulfanyl)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 1316660
4-Methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 1328875
3-benzyl-4-(4-fluorophenyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 2194086
4-Benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 155520099

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 155539364) is 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is O=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is CJGATUYITYPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c24-23(25,26)19-11-18(12-20(13-19)30(31)32)21-27-28-22(33-15-17-9-5-2-6-10-17)29(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2.
What are the key properties of 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 470.48 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 155539364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).