N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C20H19BrN4O3 — CID 91890849

About N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 91890849) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
• PubChem CID: 91890849
• Molecular Formula: C20H19BrN4O3
• Molecular Weight: 443.30 g/mol
• Exact Mass: 442.06
• IUPAC Name: N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
• SMILES: COc1ccc(C2Cn3nnc(C(=O)Nc4ccc(Br)c(C)c4)c3CO2)cc1
• InChI: InChI=1S/C20H19BrN4O3/c1-12-9-14(5-8-16(12)21)22-20(26)19-17-11-28-18(10-25(17)24-23-19)13-3-6-15(27-2)7-4-13/h3-9,18H,10-11H2,1-2H3,(H,22,26)
• InChIKey: ZIDGYTYFZQFOFT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.30
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 91890849) is N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is COc1ccc(C2Cn3nnc(C(=O)Nc4ccc(Br)c(C)c4)c3CO2)cc1.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

The InChIKey is ZIDGYTYFZQFOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-12-9-14(5-8-16(12)21)22-20(26)19-17-11-28-18(10-25(17)24-23-19)13-3-6-15(27-2)7-4-13/h3-9,18H,10-11H2,1-2H3,(H,22,26).

What are the key properties of N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?

N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 443.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 91890849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).