N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

C22H22N6O3S — CID 42971161

About N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (PubChem CID 42971161) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
• PubChem CID: 42971161
• Molecular Formula: C22H22N6O3S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
• SMILES: CCNC(=O)NC(=O)C(C)Sc1nnc2n(-c3ccccc3C)c(=O)c3ccccc3n12
• InChI: InChI=1S/C22H22N6O3S/c1-4-23-20(31)24-18(29)14(3)32-22-26-25-21-27(16-11-7-5-9-13(16)2)19(30)15-10-6-8-12-17(15)28(21)22/h5-12,14H,4H2,1-3H3,(H2,23,24,29,31)
• InChIKey: CWNIRCGKLCCHFQ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?

The IUPAC name of N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (CID 42971161) is N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?

The canonical SMILES for N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is CCNC(=O)NC(=O)C(C)Sc1nnc2n(-c3ccccc3C)c(=O)c3ccccc3n12.

What is the InChIKey of N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?

The InChIKey is CWNIRCGKLCCHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-4-23-20(31)24-18(29)14(3)32-22-26-25-21-27(16-11-7-5-9-13(16)2)19(30)15-10-6-8-12-17(15)28(21)22/h5-12,14H,4H2,1-3H3,(H2,23,24,29,31).

What are the key properties of N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?

N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide has a molecular weight of 450.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is sourced from PubChem (CID 42971161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).