4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole

C22H16BrN5O4S — CID 155563484

IUPAC4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H16BrN5O4S/c23-18-8-6-17(7-9-18)21-24-25-22(26(21)13-15-4-2-1-3-5-15)33-14-16-10-19(27(29)30)12-20(11-16)28(31)32/h1-12H,13-14H2
InChIKeyMCUHECUYUQYXFN-UHFFFAOYSA-N
MW526.37 g/mol
LogP5.86
Rot. Bonds8

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

4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 155563484) has the molecular formula C22H16BrN5O4S and a molecular weight of 526.37 g/mol. Its IUPAC name is 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID155563484
Molecular FormulaC22H16BrN5O4S
Molecular Weight526.37 g/mol
Exact Mass525.01
IUPAC Name4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H16BrN5O4S/c23-18-8-6-17(7-9-18)21-24-25-22(26(21)13-15-4-2-1-3-5-15)33-14-16-10-19(27(29)30)12-20(11-16)28(31)32/h1-12H,13-14H2
InChIKeyMCUHECUYUQYXFN-UHFFFAOYSA-N
XLogP5.86
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 155563484) is 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is MCUHECUYUQYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O4S/c23-18-8-6-17(7-9-18)21-24-25-22(26(21)13-15-4-2-1-3-5-15)33-14-16-10-19(27(29)30)12-20(11-16)28(31)32/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 526.37 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 155563484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).