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

C19H21FN6O3S — CID 24634656

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

N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide (PubChem CID 24634656) has the molecular formula C19H21FN6O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
• PubChem CID: 24634656
• Molecular Formula: C19H21FN6O3S
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.14
• IUPAC Name: N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
• SMILES: CSc1nc2nc(C)c(CC(=O)NNC(=O)C(C)Oc3ccccc3F)c(C)n2n1
• InChI: InChI=1S/C19H21FN6O3S/c1-10-13(11(2)26-18(21-10)22-19(25-26)30-4)9-16(27)23-24-17(28)12(3)29-15-8-6-5-7-14(15)20/h5-8,12H,9H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: DOIJJXXUUXVNDJ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-(2-fluorophenoxy)propanehydrazide?

The IUPAC name of N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide (CID 24634656) is N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide.

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

The canonical SMILES for N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide is CSc1nc2nc(C)c(CC(=O)NNC(=O)C(C)Oc3ccccc3F)c(C)n2n1.

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

The InChIKey is DOIJJXXUUXVNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3S/c1-10-13(11(2)26-18(21-10)22-19(25-26)30-4)9-16(27)23-24-17(28)12(3)29-15-8-6-5-7-14(15)20/h5-8,12H,9H2,1-4H3,(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]-2-(2-fluorophenoxy)propanehydrazide?

N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide has a molecular weight of 432.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-(2-fluorophenoxy)propanehydrazide is sourced from PubChem (CID 24634656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).