8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide

C67H98BBr2Cl5N24O7S2 — CID 160589193

About 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide

8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide (PubChem CID 160589193) has the molecular formula C67H98BBr2Cl5N24O7S2 and a molecular weight of 1763.70 g/mol. Its IUPAC name is 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide.

Molecular Properties

• Compound Name: 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide
• PubChem CID: 160589193
• Molecular Formula: C67H98BBr2Cl5N24O7S2
• Molecular Weight: 1763.70 g/mol
• Exact Mass: 1758.44
• IUPAC Name: 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide
• SMILES: C.C.C[C@@H]1OCC2(CCNCC2)[C@@H]1N[S@](=O)C(C)(C)C.Cc1nc(Cl)n2cnnc2c1Br.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N[S@](=O)C(C)(C)C)n2cnnc2c1Br.OB(O)c1cccc(Cl)c1Cl.[H]/N=N/N=N/N=N/[H]
• InChI: InChI=1S/C21H24Cl2N6O.C19H29BrN6O2S.C13H26N2O2S.C6H5BCl2O2.C6H4BrClN4.2CH4.H2N6/c1-12-16(14-4-3-5-15(22)17(14)23)19-27-25-11-29(19)20(26-12)28-8-6-21(7-9-28)10-30-13(2)18(21)24;1-12-14(20)16-23-21-11-26(16)17(22-12)25-8-6-19(7-9-25)10-28-13(2)15(19)24-29(27)18(3,4)5;1-10-11(15-18(16)12(2,3)4)13(9-17-10)5-7-14-8-6-13;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4(7)5-11-9-2-12(5)6(8)10-3;;;1-3-5-6-4-2/h3-5,11,13,18H,6-10,24H2,1-2H3;11,13,15,24H,6-10H2,1-5H3;10-11,14-15H,5-9H2,1-4H3;1-3,10-11H;2H,1H3;2*1H4;1-2H/b;;;;;;;3-1+,4-2+,6-5+/t13-,18+;13-,15+,29+;10-,11+,18+;;;;;/m000...../s1
• InChIKey: RCUAGCSUNCHXTB-JRARIOIMSA-N
• XLogP: 12.68
• TPSA: 397.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.70
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide?

The IUPAC name of 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide (CID 160589193) is 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide.

What is the SMILES notation for 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide?

The canonical SMILES for 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide is C.C.C[C@@H]1OCC2(CCNCC2)[C@@H]1N[S@](=O)C(C)(C)C.Cc1nc(Cl)n2cnnc2c1Br.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N[S@](=O)C(C)(C)C)n2cnnc2c1Br.OB(O)c1cccc(Cl)c1Cl.[H]/N=N/N=N/N=N/[H].

What is the InChIKey of 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide?

The InChIKey is RCUAGCSUNCHXTB-JRARIOIMSA-N. The full InChI is InChI=1S/C21H24Cl2N6O.C19H29BrN6O2S.C13H26N2O2S.C6H5BCl2O2.C6H4BrClN4.2CH4.H2N6/c1-12-16(14-4-3-5-15(22)17(14)23)19-27-25-11-29(19)20(26-12)28-8-6-21(7-9-28)10-30-13(2)18(21)24;1-12-14(20)16-23-21-11-26(16)17(22-12)25-8-6-19(7-9-25)10-28-13(2)15(19)24-29(27)18(3,4)5;1-10-11(15-18(16)12(2,3)4)13(9-17-10)5-7-14-8-6-13;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4(7)5-11-9-2-12(5)6(8)10-3;;;1-3-5-6-4-2/h3-5,11,13,18H,6-10,24H2,1-2H3;11,13,15,24H,6-10H2,1-5H3;10-11,14-15H,5-9H2,1-4H3;1-3,10-11H;2H,1H3;2*1H4;1-2H/b;;;;;;;3-1+,4-2+,6-5+/t13-,18+;13-,15+,29+;10-,11+,18+;;;;;/m000...../s1.

What are the key properties of 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide?

8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide has a molecular weight of 1763.70 g/mol, XLogP of 12.68, 10 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(E)-didiazenyldiazene;methane;(R)-2-methyl-N-[(3S,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide is sourced from PubChem (CID 160589193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).