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

C18H19ClN6O3 — CID 9427887

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

N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide (PubChem CID 9427887) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide
• PubChem CID: 9427887
• Molecular Formula: C18H19ClN6O3
• Molecular Weight: 402.84 g/mol
• Exact Mass: 402.12
• IUPAC Name: N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide
• SMILES: Cc1nc2ncnn2c(C)c1CCC(=O)NNC(=O)COc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN6O3/c1-11-13(12(2)25-18(22-11)20-10-21-25)7-8-16(26)23-24-17(27)9-28-15-6-4-3-5-14(15)19/h3-6,10H,7-9H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: XPDBYVQGNYRWNM-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.84
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide?

The IUPAC name of N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide (CID 9427887) is N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide.

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

The canonical SMILES for N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide is Cc1nc2ncnn2c(C)c1CCC(=O)NNC(=O)COc1ccccc1Cl.

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

The InChIKey is XPDBYVQGNYRWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-11-13(12(2)25-18(22-11)20-10-21-25)7-8-16(26)23-24-17(27)9-28-15-6-4-3-5-14(15)19/h3-6,10H,7-9H2,1-2H3,(H,23,26)(H,24,27).

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

N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide has a molecular weight of 402.84 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2-chlorophenoxy)acetyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanehydrazide is sourced from PubChem (CID 9427887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).