1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

C85H95B2Br3F4IN17O8S — CID 159158227

About 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 159158227) has the molecular formula C85H95B2Br3F4IN17O8S and a molecular weight of 1979.10 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• PubChem CID: 159158227
• Molecular Formula: C85H95B2Br3F4IN17O8S
• Molecular Weight: 1979.10 g/mol
• Exact Mass: 1975.40
• IUPAC Name: 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• SMILES: CN[C@@H]1CCCC[C@H]1NC.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cc1ncn(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cc1ncn(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cc1ncn(-c2cccc(Br)c2F)n1.Cc1ncn[nH]1.Fc1c(Br)cccc1Br
• InChI: InChI=1S/C29H24IN3O4S.2C15H19BFN3O2.C9H7BrFN3.C8H18N2.C6H3Br2F.C3H5N3/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-10-18-9-20(19-10)12-8-6-7-11(13(12)17)16-21-14(2,3)15(4,5)22-16;1-6-12-5-14(13-6)8-4-2-3-7(10)9(8)11;1-9-7-5-3-4-6-8(7)10-2;7-4-2-1-3-5(8)6(4)9;1-3-4-2-5-6-3/h2-18H,19-20H2,1H3;2*6-9H,1-5H3;2-5H,1H3;7-10H,3-6H2,1-2H3;1-3H;2H,1H3,(H,4,5,6)/t;;;;7-,8-;;/m....1../s1
• InChIKey: KKDVZDDEXFLJJJ-HOAULVAHSA-N
• XLogP: 16.58
• TPSA: 276.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.10
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (CID 159158227) is 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is CN[C@@H]1CCCC[C@H]1NC.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.Cc1ncn(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cc1ncn(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.Cc1ncn(-c2cccc(Br)c2F)n1.Cc1ncn[nH]1.Fc1c(Br)cccc1Br.

What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

The InChIKey is KKDVZDDEXFLJJJ-HOAULVAHSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C15H19BFN3O2.C9H7BrFN3.C8H18N2.C6H3Br2F.C3H5N3/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-10-18-9-20(19-10)12-8-6-7-11(13(12)17)16-21-14(2,3)15(4,5)22-16;1-6-12-5-14(13-6)8-4-2-3-7(10)9(8)11;1-9-7-5-3-4-6-8(7)10-2;7-4-2-1-3-5(8)6(4)9;1-3-4-2-5-6-3/h2-18H,19-20H2,1H3;2*6-9H,1-5H3;2-5H,1H3;7-10H,3-6H2,1-2H3;1-3H;2H,1H3,(H,4,5,6)/t;;;;7-,8-;;/m....1../s1.

What are the key properties of 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?

1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 1979.10 g/mol, XLogP of 16.58, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2-fluorophenyl)-3-methyl-1,2,4-triazole;1,3-dibromo-2-fluorobenzene;bis(1-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methyl-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;5-methyl-1H-1,2,4-triazole;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 159158227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).