N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide

C21H14BrN5O2S — CID 50755474

About N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide

N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (PubChem CID 50755474) has the molecular formula C21H14BrN5O2S and a molecular weight of 480.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
• PubChem CID: 50755474
• Molecular Formula: C21H14BrN5O2S
• Molecular Weight: 480.35 g/mol
• Exact Mass: 479.01
• IUPAC Name: N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc2c3ccccc3nc(-c3ccco3)n12)Nc1cccc(Br)c1
• InChI: InChI=1S/C21H14BrN5O2S/c22-13-5-3-6-14(11-13)23-18(28)12-30-21-26-25-19-15-7-1-2-8-16(15)24-20(27(19)21)17-9-4-10-29-17/h1-11H,12H2,(H,23,28)
• InChIKey: UMWGKYJDCMSFOC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.35
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (CID 50755474) is N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2c3ccccc3nc(-c3ccco3)n12)Nc1cccc(Br)c1.

What is the InChIKey of N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?

The InChIKey is UMWGKYJDCMSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O2S/c22-13-5-3-6-14(11-13)23-18(28)12-30-21-26-25-19-15-7-1-2-8-16(15)24-20(27(19)21)17-9-4-10-29-17/h1-11H,12H2,(H,23,28).

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

N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide has a molecular weight of 480.35 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-[[5-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50755474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).