2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide

C21H21N5OS — CID 43817136

About 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide

2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 43817136) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide
• PubChem CID: 43817136
• Molecular Formula: C21H21N5OS
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.15
• IUPAC Name: 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12
• InChI: InChI=1S/C21H21N5OS/c1-14(2)22-19(27)13-28-21-25-24-20-16-10-6-7-11-17(16)23-18(26(20)21)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,27)
• InChIKey: YNYBTSCPGDJVOA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide (CID 43817136) is 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nnc2c3ccccc3nc(Cc3ccccc3)n12.

What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide?

The InChIKey is YNYBTSCPGDJVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14(2)22-19(27)13-28-21-25-24-20-16-10-6-7-11-17(16)23-18(26(20)21)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,27).

What are the key properties of 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide?

2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 391.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 43817136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).