2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

C18H18N6O3S — CID 3140148

About 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 3140148) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 3140148
• Molecular Formula: C18H18N6O3S
• Molecular Weight: 398.45 g/mol
• Exact Mass: 398.12
• IUPAC Name: 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: CCn1c(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1
• InChI: InChI=1S/C18H18N6O3S/c1-3-23-16(13-5-4-10-19-11-13)21-22-18(23)28-12(2)17(25)20-14-6-8-15(9-7-14)24(26)27/h4-12H,3H2,1-2H3,(H,20,25)
• InChIKey: RLERBBQCLUPEIV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.45
LogP ≤ 5	3.39
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-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (CID 3140148) is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is CCn1c(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1.

What is the InChIKey of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

The InChIKey is RLERBBQCLUPEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-3-23-16(13-5-4-10-19-11-13)21-22-18(23)28-12(2)17(25)20-14-6-8-15(9-7-14)24(26)27/h4-12H,3H2,1-2H3,(H,20,25).

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

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 398.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 3140148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).