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

C23H16BrF3N4O2S — CID 155538602

IUPAC4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16BrF3N4O2S/c24-19-8-6-16(7-9-19)14-34-22-29-28-21(30(22)13-15-4-2-1-3-5-15)17-10-18(23(25,26)27)12-20(11-17)31(32)33/h1-12H,13-14H2
InChIKeyXQJHVUBVWCVCCW-UHFFFAOYSA-N
MW549.37 g/mol
LogP6.98
Rot. Bonds7

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

4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 155538602) has the molecular formula C23H16BrF3N4O2S and a molecular weight of 549.37 g/mol. Its IUPAC name is 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID155538602
Molecular FormulaC23H16BrF3N4O2S
Molecular Weight549.37 g/mol
Exact Mass548.01
IUPAC Name4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16BrF3N4O2S/c24-19-8-6-16(7-9-19)14-34-22-29-28-21(30(22)13-15-4-2-1-3-5-15)17-10-18(23(25,26)27)12-20(11-17)31(32)33/h1-12H,13-14H2
InChIKeyXQJHVUBVWCVCCW-UHFFFAOYSA-N
XLogP6.98
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.37
LogP ≤ 56.98
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 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 155538602) is 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is XQJHVUBVWCVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N4O2S/c24-19-8-6-16(7-9-19)14-34-22-29-28-21(30(22)13-15-4-2-1-3-5-15)17-10-18(23(25,26)27)12-20(11-17)31(32)33/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 549.37 g/mol, XLogP of 6.98, 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-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 155538602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).