5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one

C41H33BrClF9N10O5S2 — CID 158812779

About 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one

5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 158812779) has the molecular formula C41H33BrClF9N10O5S2 and a molecular weight of 1096.25 g/mol. Its IUPAC name is 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

• Compound Name: 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one
• PubChem CID: 158812779
• Molecular Formula: C41H33BrClF9N10O5S2
• Molecular Weight: 1096.25 g/mol
• Exact Mass: 1094.08
• IUPAC Name: 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one
• SMILES: COc1cc(C)c(Nc2nc(=O)cnn2Cc2cc(F)c(F)c(F)c2)cc1OC.CSc1nc(=O)c(Cl)nn1Cc1cc(F)c(F)c(F)c1.CSc1nncc(=O)[nH]1.Fc1cc(CBr)cc(F)c1F
• InChI: InChI=1S/C19H17F3N4O3.C11H7ClF3N3OS.C7H4BrF3.C4H5N3OS/c1-10-4-15(28-2)16(29-3)7-14(10)24-19-25-17(27)8-23-26(19)9-11-5-12(20)18(22)13(21)6-11;1-20-11-16-10(19)9(12)17-18(11)4-5-2-6(13)8(15)7(14)3-5;8-3-4-1-5(9)7(11)6(10)2-4;1-9-4-6-3(8)2-5-7-4/h4-8H,9H2,1-3H3,(H,24,25,27);2-3H,4H2,1H3;1-2H,3H2;2H,1H3,(H,6,7,8)
• InChIKey: IUWWSFTWQODNLB-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 184.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.25
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one?

The IUPAC name of 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 158812779) is 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one.

What is the SMILES notation for 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one?

The canonical SMILES for 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)cnn2Cc2cc(F)c(F)c(F)c2)cc1OC.CSc1nc(=O)c(Cl)nn1Cc1cc(F)c(F)c(F)c1.CSc1nncc(=O)[nH]1.Fc1cc(CBr)cc(F)c1F.

What is the InChIKey of 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one?

The InChIKey is IUWWSFTWQODNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3.C11H7ClF3N3OS.C7H4BrF3.C4H5N3OS/c1-10-4-15(28-2)16(29-3)7-14(10)24-19-25-17(27)8-23-26(19)9-11-5-12(20)18(22)13(21)6-11;1-20-11-16-10(19)9(12)17-18(11)4-5-2-6(13)8(15)7(14)3-5;8-3-4-1-5(9)7(11)6(10)2-4;1-9-4-6-3(8)2-5-7-4/h4-8H,9H2,1-3H3,(H,24,25,27);2-3H,4H2,1H3;1-2H,3H2;2H,1H3,(H,6,7,8).

What are the key properties of 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one?

5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 1096.25 g/mol, XLogP of 8.54, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(bromomethyl)-1,2,3-trifluorobenzene;6-chloro-3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-(4,5-dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one;3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 158812779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).