3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

C21H22N6O3S — CID 125432049

About 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (PubChem CID 125432049) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• PubChem CID: 125432049
• Molecular Formula: C21H22N6O3S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.15
• IUPAC Name: 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• SMILES: CSCC[C@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1nnc2ccccn12
• InChI: InChI=1S/C21H22N6O3S/c1-31-13-10-16(19-25-24-17-8-4-5-11-26(17)19)22-18(28)9-12-27-20(29)14-6-2-3-7-15(14)23-21(27)30/h2-8,11,16H,9-10,12-13H2,1H3,(H,22,28)(H,23,30)/t16-/m0/s1
• InChIKey: MCJGUDVJSCOUHV-INIZCTEOSA-N
• XLogP: 1.73
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (CID 125432049) is 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is CSCC[C@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1nnc2ccccn12.

What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The InChIKey is MCJGUDVJSCOUHV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-31-13-10-16(19-25-24-17-8-4-5-11-26(17)19)22-18(28)9-12-27-20(29)14-6-2-3-7-15(14)23-21(27)30/h2-8,11,16H,9-10,12-13H2,1H3,(H,22,28)(H,23,30)/t16-/m0/s1.

What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide has a molecular weight of 438.51 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is sourced from PubChem (CID 125432049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).