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

C24H19F3N4O2S — CID 155569237

IUPAC4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H19F3N4O2S/c1-16-7-9-19(10-8-16)22-28-29-23(30(22)14-17-5-3-2-4-6-17)34-15-18-11-20(24(25,26)27)13-21(12-18)31(32)33/h2-13H,14-15H2,1H3
InChIKeyVLCIRWBCVUXTOC-UHFFFAOYSA-N
MW484.50 g/mol
LogP6.52
Rot. Bonds7

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

4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 155569237) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID155569237
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H19F3N4O2S/c1-16-7-9-19(10-8-16)22-28-29-23(30(22)14-17-5-3-2-4-6-17)34-15-18-11-20(24(25,26)27)13-21(12-18)31(32)33/h2-13H,14-15H2,1H3
InChIKeyVLCIRWBCVUXTOC-UHFFFAOYSA-N
XLogP6.52
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 56.52
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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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
5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10392565
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-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
4-Methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1316660
4-Methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 1328875
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-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 155569237) is 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is VLCIRWBCVUXTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c1-16-7-9-19(10-8-16)22-28-29-23(30(22)14-17-5-3-2-4-6-17)34-15-18-11-20(24(25,26)27)13-21(12-18)31(32)33/h2-13H,14-15H2,1H3.
What are the key properties of 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 484.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-methylphenyl)-5-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 155569237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).