2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide

C22H20N6O3S — CID 39753313

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide (PubChem CID 39753313) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide
• PubChem CID: 39753313
• Molecular Formula: C22H20N6O3S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.13
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)nc2n1
• InChI: InChI=1S/C22H20N6O3S/c1-13-8-9-17(11-19(13)28(30)31)24-20(29)18-7-5-4-6-16(18)12-32-22-25-21-23-14(2)10-15(3)27(21)26-22/h4-11H,12H2,1-3H3,(H,24,29)
• InChIKey: KMYXNGLOKRHGJT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	4.50
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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide (CID 39753313) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)nc2n1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide?

The InChIKey is KMYXNGLOKRHGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-13-8-9-17(11-19(13)28(30)31)24-20(29)18-7-5-4-6-16(18)12-32-22-25-21-23-14(2)10-15(3)27(21)26-22/h4-11H,12H2,1-3H3,(H,24,29).

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide has a molecular weight of 448.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 39753313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).