sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline

C89H61Cl7F25I4N16Na — CID 167573911

About sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline

sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline (PubChem CID 167573911) has the molecular formula C89H61Cl7F25I4N16Na and a molecular weight of 2610.32 g/mol. Its IUPAC name is sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline.

Molecular Properties

• Compound Name: sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline
• PubChem CID: 167573911
• Molecular Formula: C89H61Cl7F25I4N16Na
• Molecular Weight: 2610.32 g/mol
• Exact Mass: 2605.89
• IUPAC Name: sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline
• SMILES: C#CC1(C(F)(F)F)CC1.Cc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(C#CC4(C(F)(F)F)CC4)c3)c3ccc(Cl)cc3n12.Cc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(I)c3)c3ccc(Cl)cc3n12.Clc1ccc2c(Cl)nc(Cl)nc2c1.Fc1cc(I)cc(CCC(F)(F)F)c1.Fc1cc(I)cc(N(CC(F)(F)F)c2nc(Cl)nc3cc(Cl)ccc23)c1.Nc1cc(F)cc(I)c1.[2H]CF.[2H]CF.[H-].[Na+]
• InChI: InChI=1S/C24H15ClF7N5.C18H11ClF4IN5.C16H8Cl2F4IN3.C9H7F4I.C8H3Cl3N2.C6H5F3.C6H5FIN.2CH3F.Na.H/c1-13-34-35-21-33-20(18-3-2-15(25)10-19(18)37(13)21)36(12-23(27,28)29)17-9-14(8-16(26)11-17)4-5-22(6-7-22)24(30,31)32;1-9-26-27-17-25-16(14-3-2-10(19)4-15(14)29(9)17)28(8-18(21,22)23)13-6-11(20)5-12(24)7-13;17-8-1-2-12-13(3-8)24-15(18)25-14(12)26(7-16(20,21)22)11-5-9(19)4-10(23)6-11;10-7-3-6(4-8(14)5-7)1-2-9(11,12)13;9-4-1-2-5-6(3-4)12-8(11)13-7(5)10;1-2-5(3-4-5)6(7,8)9;7-4-1-5(8)3-6(9)2-4;2*1-2;;/h2-3,8-11H,6-7,12H2,1H3;2-7H,8H2,1H3;1-6H,7H2;3-5H,1-2H2;1-3H;1H,3-4H2;1-3H,9H2;2*1H3;;/q;;;;;;;;;+1;-1/i;;;;;;;2*1D
• InChIKey: IKVSEPBLWMQXOQ-AGUDUHOXSA-N
• XLogP: 28.61
• TPSA: 173.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2610.32
LogP ≤ 5	28.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline?

The IUPAC name of sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline (CID 167573911) is sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline.

What is the SMILES notation for sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline?

The canonical SMILES for sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline is C#CC1(C(F)(F)F)CC1.Cc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(C#CC4(C(F)(F)F)CC4)c3)c3ccc(Cl)cc3n12.Cc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(I)c3)c3ccc(Cl)cc3n12.Clc1ccc2c(Cl)nc(Cl)nc2c1.Fc1cc(I)cc(CCC(F)(F)F)c1.Fc1cc(I)cc(N(CC(F)(F)F)c2nc(Cl)nc3cc(Cl)ccc23)c1.Nc1cc(F)cc(I)c1.[2H]CF.[2H]CF.[H-].[Na+].

What is the InChIKey of sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline?

The InChIKey is IKVSEPBLWMQXOQ-AGUDUHOXSA-N. The full InChI is InChI=1S/C24H15ClF7N5.C18H11ClF4IN5.C16H8Cl2F4IN3.C9H7F4I.C8H3Cl3N2.C6H5F3.C6H5FIN.2CH3F.Na.H/c1-13-34-35-21-33-20(18-3-2-15(25)10-19(18)37(13)21)36(12-23(27,28)29)17-9-14(8-16(26)11-17)4-5-22(6-7-22)24(30,31)32;1-9-26-27-17-25-16(14-3-2-10(19)4-15(14)29(9)17)28(8-18(21,22)23)13-6-11(20)5-12(24)7-13;17-8-1-2-12-13(3-8)24-15(18)25-14(12)26(7-16(20,21)22)11-5-9(19)4-10(23)6-11;10-7-3-6(4-8(14)5-7)1-2-9(11,12)13;9-4-1-2-5-6(3-4)12-8(11)13-7(5)10;1-2-5(3-4-5)6(7,8)9;7-4-1-5(8)3-6(9)2-4;2*1-2;;/h2-3,8-11H,6-7,12H2,1H3;2-7H,8H2,1H3;1-6H,7H2;3-5H,1-2H2;1-3H;1H,3-4H2;1-3H,9H2;2*1H3;;/q;;;;;;;;;+1;-1/i;;;;;;;2*1D;;.

What are the key properties of sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline?

sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline has a molecular weight of 2610.32 g/mol, XLogP of 28.61, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;8-chloro-N-(3-fluoro-5-iodophenyl)-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;deuterio(fluoro)methane;2,7-dichloro-N-(3-fluoro-5-iodophenyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane;3-fluoro-5-iodoaniline;1-fluoro-3-iodo-5-(3,3,3-trifluoropropyl)benzene;hydride;2,4,7-trichloroquinazoline is sourced from PubChem (CID 167573911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).