3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one

C46H42Br2ClN17O9 — CID 162024485

About 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one

3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one (PubChem CID 162024485) has the molecular formula C46H42Br2ClN17O9 and a molecular weight of 1172.21 g/mol. Its IUPAC name is 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one.

Molecular Properties

• Compound Name: 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one
• PubChem CID: 162024485
• Molecular Formula: C46H42Br2ClN17O9
• Molecular Weight: 1172.21 g/mol
• Exact Mass: 1169.14
• IUPAC Name: 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one
• SMILES: Cc1nnc(NCC(=O)c2cc(Br)cc(Cl)c2O)[nH]c1=O.Cc1nnc(NCC(=O)c2ccccc2O)[nH]c1=O.Cc1nnc(NCC(=O)c2ccccn2)[nH]c1=O.O=C(CNc1ncc(Br)cn1)c1ccccn1
• InChI: InChI=1S/C12H10BrClN4O3.C12H12N4O3.C11H9BrN4O.C11H11N5O2/c1-5-11(21)16-12(18-17-5)15-4-9(19)7-2-6(13)3-8(14)10(7)20;1-7-11(19)14-12(16-15-7)13-6-10(18)8-4-2-3-5-9(8)17;12-8-5-14-11(15-6-8)16-7-10(17)9-3-1-2-4-13-9;1-7-10(18)14-11(16-15-7)13-6-9(17)8-4-2-3-5-12-8/h2-3,20H,4H2,1H3,(H2,15,16,18,21);2-5,17H,6H2,1H3,(H2,13,14,16,19);1-6H,7H2,(H,14,15,16);2-5H,6H2,1H3,(H2,13,14,16,18)
• InChIKey: YVEMSCFLPXGQOE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 384.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.21
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one?

The IUPAC name of 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one (CID 162024485) is 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one.

What is the SMILES notation for 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one?

The canonical SMILES for 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one is Cc1nnc(NCC(=O)c2cc(Br)cc(Cl)c2O)[nH]c1=O.Cc1nnc(NCC(=O)c2ccccc2O)[nH]c1=O.Cc1nnc(NCC(=O)c2ccccn2)[nH]c1=O.O=C(CNc1ncc(Br)cn1)c1ccccn1.

What is the InChIKey of 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one?

The InChIKey is YVEMSCFLPXGQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4O3.C12H12N4O3.C11H9BrN4O.C11H11N5O2/c1-5-11(21)16-12(18-17-5)15-4-9(19)7-2-6(13)3-8(14)10(7)20;1-7-11(19)14-12(16-15-7)13-6-10(18)8-4-2-3-5-9(8)17;12-8-5-14-11(15-6-8)16-7-10(17)9-3-1-2-4-13-9;1-7-10(18)14-11(16-15-7)13-6-9(17)8-4-2-3-5-12-8/h2-3,20H,4H2,1H3,(H2,15,16,18,21);2-5,17H,6H2,1H3,(H2,13,14,16,19);1-6H,7H2,(H,14,15,16);2-5H,6H2,1H3,(H2,13,14,16,18).

What are the key properties of 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one?

3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one has a molecular weight of 1172.21 g/mol, XLogP of 4.46, 16 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-bromo-3-chloro-2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;2-[(5-bromopyrimidin-2-yl)amino]-1-pyridin-2-ylethanone;3-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-6-methyl-4H-1,2,4-triazin-5-one;6-methyl-3-[(2-oxo-2-pyridin-2-ylethyl)amino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 162024485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).