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

C21H21N5O3S — CID 55441442

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

N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (PubChem CID 55441442) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
• PubChem CID: 55441442
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
• SMILES: CCOc1ccccc1NC(=O)C(C)Sc1nnc2n(C)c(=O)c3ccccc3n12
• InChI: InChI=1S/C21H21N5O3S/c1-4-29-17-12-8-6-10-15(17)22-18(27)13(2)30-21-24-23-20-25(3)19(28)14-9-5-7-11-16(14)26(20)21/h5-13H,4H2,1-3H3,(H,22,27)
• InChIKey: IETCTJCEOMYZMD-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (CID 55441442) is N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is CCOc1ccccc1NC(=O)C(C)Sc1nnc2n(C)c(=O)c3ccccc3n12.

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

The InChIKey is IETCTJCEOMYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-4-29-17-12-8-6-10-15(17)22-18(27)13(2)30-21-24-23-20-25(3)19(28)14-9-5-7-11-16(14)26(20)21/h5-13H,4H2,1-3H3,(H,22,27).

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

N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide has a molecular weight of 423.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 55441442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).