N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide

C20H24N6O4S — CID 26784318

About N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide

N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide (PubChem CID 26784318) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide
• PubChem CID: 26784318
• Molecular Formula: C20H24N6O4S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.16
• IUPAC Name: N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide
• SMILES: CCOc1ccc(C(=O)NNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1OC
• InChI: InChI=1S/C20H24N6O4S/c1-6-30-15-8-7-13(9-16(15)29-4)18(28)24-23-17(27)10-14-11(2)21-19-22-20(31-5)25-26(19)12(14)3/h7-9H,6,10H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: YBJSYVKCDAQCIY-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide?

The IUPAC name of N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide (CID 26784318) is N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide.

What is the SMILES notation for N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide?

The canonical SMILES for N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide is CCOc1ccc(C(=O)NNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1OC.

What is the InChIKey of N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide?

The InChIKey is YBJSYVKCDAQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-6-30-15-8-7-13(9-16(15)29-4)18(28)24-23-17(27)10-14-11(2)21-19-22-20(31-5)25-26(19)12(14)3/h7-9H,6,10H2,1-5H3,(H,23,27)(H,24,28).

What are the key properties of N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide?

N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide has a molecular weight of 444.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-ethoxy-3-methoxybenzohydrazide is sourced from PubChem (CID 26784318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).