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

C22H16BrN5O4S — CID 155540002

IUPAC4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H16BrN5O4S/c23-18-8-6-16(7-9-18)14-33-22-25-24-21(26(22)13-15-4-2-1-3-5-15)17-10-19(27(29)30)12-20(11-17)28(31)32/h1-12H,13-14H2
InChIKeyJHZQEYZIFNRHNI-UHFFFAOYSA-N
MW526.37 g/mol
LogP5.86
Rot. Bonds8

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

4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole (PubChem CID 155540002) has the molecular formula C22H16BrN5O4S and a molecular weight of 526.37 g/mol. Its IUPAC name is 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
PubChem CID155540002
Molecular FormulaC22H16BrN5O4S
Molecular Weight526.37 g/mol
Exact Mass525.01
IUPAC Name4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H16BrN5O4S/c23-18-8-6-16(7-9-18)14-33-22-25-24-21(26(22)13-15-4-2-1-3-5-15)17-10-19(27(29)30)12-20(11-17)28(31)32/h1-12H,13-14H2
InChIKeyJHZQEYZIFNRHNI-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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Related Compounds

4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 155554107
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171395540
5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 46481864
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole (CID 155540002) is 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole is O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
The InChIKey is JHZQEYZIFNRHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O4S/c23-18-8-6-16(7-9-18)14-33-22-25-24-21(26(22)13-15-4-2-1-3-5-15)17-10-19(27(29)30)12-20(11-17)28(31)32/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-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)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 155540002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).