2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide

C18H16BrN5O3S — CID 92644652

IUPAC2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O3S/c1-10-7-11(2)16(14(8-10)24(26)27)20-15(25)9-28-18-21-17(22-23-18)12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyFOIYYCRHJNAHDI-UHFFFAOYSA-N
MW462.33 g/mol
LogP4.49
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide (PubChem CID 92644652) has the molecular formula C18H16BrN5O3S and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
PubChem CID92644652
Molecular FormulaC18H16BrN5O3S
Molecular Weight462.33 g/mol
Exact Mass461.02
IUPAC Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O3S/c1-10-7-11(2)16(14(8-10)24(26)27)20-15(25)9-28-18-21-17(22-23-18)12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyFOIYYCRHJNAHDI-UHFFFAOYSA-N
XLogP4.49
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
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

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896489
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4025081
N-(4-bromo-2-methylphenyl)-2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17495984
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3268735
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-(2,4-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538472
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25239272
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35989116

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide (CID 92644652) is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is FOIYYCRHJNAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3S/c1-10-7-11(2)16(14(8-10)24(26)27)20-15(25)9-28-18-21-17(22-23-18)12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 462.33 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 92644652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).