4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

C25H24N6O4S — CID 91634504

About 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 91634504) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
• PubChem CID: 91634504
• Molecular Formula: C25H24N6O4S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.16
• IUPAC Name: 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
• SMILES: COCCn1c(SCc2ccc(C(=O)NCc3ccncc3)cc2)nnc1-c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H24N6O4S/c1-35-15-14-30-23(21-4-2-3-5-22(21)31(33)34)28-29-25(30)36-17-19-6-8-20(9-7-19)24(32)27-16-18-10-12-26-13-11-18/h2-13H,14-17H2,1H3,(H,27,32)
• InChIKey: QASMSQMJXQFURT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?

The IUPAC name of 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 91634504) is 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

What is the SMILES notation for 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?

The canonical SMILES for 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is COCCn1c(SCc2ccc(C(=O)NCc3ccncc3)cc2)nnc1-c1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?

The InChIKey is QASMSQMJXQFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-35-15-14-30-23(21-4-2-3-5-22(21)31(33)34)28-29-25(30)36-17-19-6-8-20(9-7-19)24(32)27-16-18-10-12-26-13-11-18/h2-13H,14-17H2,1H3,(H,27,32).

What are the key properties of 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?

4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 504.57 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 91634504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).