2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide

C19H16Cl3N5O4S — CID 99944478

About 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide (PubChem CID 99944478) has the molecular formula C19H16Cl3N5O4S and a molecular weight of 516.79 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide
• PubChem CID: 99944478
• Molecular Formula: C19H16Cl3N5O4S
• Molecular Weight: 516.79 g/mol
• Exact Mass: 515.00
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)nnc1-c1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H16Cl3N5O4S/c1-3-26-18(12-6-10(20)4-5-15(12)31-2)24-25-19(26)32-9-16(28)23-17-13(21)7-11(27(29)30)8-14(17)22/h4-8H,3,9H2,1-2H3,(H,23,28)
• InChIKey: RLVFKCAGXPTMKA-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.79
LogP ≤ 5	5.57
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-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide (CID 99944478) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)nnc1-c1cc(Cl)ccc1OC.

What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide?

The InChIKey is RLVFKCAGXPTMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N5O4S/c1-3-26-18(12-6-10(20)4-5-15(12)31-2)24-25-19(26)32-9-16(28)23-17-13(21)7-11(27(29)30)8-14(17)22/h4-8H,3,9H2,1-2H3,(H,23,28).

What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide?

2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide has a molecular weight of 516.79 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide is sourced from PubChem (CID 99944478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).