2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C22H19N5O3S — CID 135629112

About 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135629112) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 135629112
• Molecular Formula: C22H19N5O3S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.12
• IUPAC Name: 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• SMILES: COc1cccc2cc(-c3nnc(SC(C)c4nc5ccccc5c(=O)[nH]4)n3C)oc12
• InChI: InChI=1S/C22H19N5O3S/c1-12(19-23-15-9-5-4-8-14(15)21(28)24-19)31-22-26-25-20(27(22)2)17-11-13-7-6-10-16(29-3)18(13)30-17/h4-12H,1-3H3,(H,23,24,28)
• InChIKey: MNUDQJMAFJKKNV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 98.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135629112) is 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is COc1cccc2cc(-c3nnc(SC(C)c4nc5ccccc5c(=O)[nH]4)n3C)oc12.

What is the InChIKey of 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The InChIKey is MNUDQJMAFJKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-12(19-23-15-9-5-4-8-14(15)21(28)24-19)31-22-26-25-20(27(22)2)17-11-13-7-6-10-16(29-3)18(13)30-17/h4-12H,1-3H3,(H,23,24,28).

What are the key properties of 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 433.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135629112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).