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

C19H16ClN5O2S — CID 55441440

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

N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 55441440) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 55441440
• Molecular Formula: C19H16ClN5O2S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.07
• IUPAC Name: N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: Cn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccc(Cl)c3)nnc12
• InChI: InChI=1S/C19H16ClN5O2S/c1-24-17(27)14-7-2-3-8-15(14)25-18(24)22-23-19(25)28-11-16(26)21-10-12-5-4-6-13(20)9-12/h2-9H,10-11H2,1H3,(H,21,26)
• InChIKey: DNUCZULJKGOQII-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 55441440) is N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is Cn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccc(Cl)c3)nnc12.

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

The InChIKey is DNUCZULJKGOQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-24-17(27)14-7-2-3-8-15(14)25-18(24)22-23-19(25)28-11-16(26)21-10-12-5-4-6-13(20)9-12/h2-9H,10-11H2,1H3,(H,21,26).

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

N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 413.89 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 55441440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).