N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

C17H18N6O4S — CID 55737705

About N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 55737705) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 55737705
• Molecular Formula: C17H18N6O4S
• Molecular Weight: 402.44 g/mol
• Exact Mass: 402.11
• IUPAC Name: N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2nc(C)c(C)c(C)n2n1
• InChI: InChI=1S/C17H18N6O4S/c1-9-10(2)18-16-20-17(21-22(16)11(9)3)28-8-15(24)19-13-6-5-12(23(25)26)7-14(13)27-4/h5-7H,8H2,1-4H3,(H,19,24)
• InChIKey: DDFPSRIMLQOPLG-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 124.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.44
LogP ≤ 5	2.70
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 N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide (CID 55737705) is N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2nc(C)c(C)c(C)n2n1.

What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is DDFPSRIMLQOPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-9-10(2)18-16-20-17(21-22(16)11(9)3)28-8-15(24)19-13-6-5-12(23(25)26)7-14(13)27-4/h5-7H,8H2,1-4H3,(H,19,24).

What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide?

N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 402.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 55737705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).