2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide

C19H17BrClN5O4S — CID 19637901

About 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide

2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (PubChem CID 19637901) has the molecular formula C19H17BrClN5O4S and a molecular weight of 526.80 g/mol. Its IUPAC name is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• PubChem CID: 19637901
• Molecular Formula: C19H17BrClN5O4S
• Molecular Weight: 526.80 g/mol
• Exact Mass: 524.99
• IUPAC Name: 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• SMILES: CC(Oc1ccc(Br)cc1)c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1C
• InChI: InChI=1S/C19H17BrClN5O4S/c1-11(30-14-6-3-12(20)4-7-14)18-23-24-19(25(18)2)31-10-17(27)22-13-5-8-15(21)16(9-13)26(28)29/h3-9,11H,10H2,1-2H3,(H,22,27)
• InChIKey: ANWPLBMXXFZGCA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.80
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (CID 19637901) is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is CC(Oc1ccc(Br)cc1)c1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1C.

What is the InChIKey of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

The InChIKey is ANWPLBMXXFZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN5O4S/c1-11(30-14-6-3-12(20)4-7-14)18-23-24-19(25(18)2)31-10-17(27)22-13-5-8-15(21)16(9-13)26(28)29/h3-9,11H,10H2,1-2H3,(H,22,27).

What are the key properties of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide has a molecular weight of 526.80 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is sourced from PubChem (CID 19637901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).