3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

C17H18N6O3 — CID 46393365

About 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 46393365) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
• PubChem CID: 46393365
• Molecular Formula: C17H18N6O3
• Molecular Weight: 354.37 g/mol
• Exact Mass: 354.14
• IUPAC Name: 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC#N)nc12
• InChI: InChI=1S/C17H18N6O3/c1-11(2)19-14(24)7-9-21-15(25)12-5-3-4-6-13(12)23-16(21)20-22(10-8-18)17(23)26/h3-6,11H,7,9-10H2,1-2H3,(H,19,24)
• InChIKey: LMHWALYUQBLTLP-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.37
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

The IUPAC name of 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (CID 46393365) is 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

What is the SMILES notation for 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

The canonical SMILES for 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC#N)nc12.

What is the InChIKey of 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

The InChIKey is LMHWALYUQBLTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11(2)19-14(24)7-9-21-15(25)12-5-3-4-6-13(12)23-16(21)20-22(10-8-18)17(23)26/h3-6,11H,7,9-10H2,1-2H3,(H,19,24).

What are the key properties of 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 354.37 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 46393365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).