4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C22H22N6O3S — CID 135410570

About 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 135410570) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 135410570
• Molecular Formula: C22H22N6O3S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.15
• IUPAC Name: 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)NCCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1
• InChI: InChI=1S/C22H22N6O3S/c1-28-19(11-12-23-20(29)14-7-9-15(31-2)10-8-14)26-27-22(28)32-13-18-24-17-6-4-3-5-16(17)21(30)25-18/h3-10H,11-13H2,1-2H3,(H,23,29)(H,24,25,30)
• InChIKey: AXFLTEFECLWZKV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 135410570) is 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is COc1ccc(C(=O)NCCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1.

What is the InChIKey of 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is AXFLTEFECLWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-28-19(11-12-23-20(29)14-7-9-15(31-2)10-8-14)26-27-22(28)32-13-18-24-17-6-4-3-5-16(17)21(30)25-18/h3-10H,11-13H2,1-2H3,(H,23,29)(H,24,25,30).

What are the key properties of 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 450.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 135410570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).