8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline

C96H72BCl8F9I4N22O2 — CID 172921064

About 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline

8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline (PubChem CID 172921064) has the molecular formula C96H72BCl8F9I4N22O2 and a molecular weight of 2538.82 g/mol. Its IUPAC name is 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline.

Molecular Properties

• Compound Name: 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline
• PubChem CID: 172921064
• Molecular Formula: C96H72BCl8F9I4N22O2
• Molecular Weight: 2538.82 g/mol
• Exact Mass: 2533.98
• IUPAC Name: 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline
• SMILES: CC1(C)OB(c2ccc(C(F)F)nc2)OC1(C)C.CN(C1=N/C(=N/N)Cc2cc(Cl)c(F)cc21)c1cccc(I)c1.CN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.CN(c1cccc(I)c1)c1nc(Cl)nc2cc(Cl)c(F)cc12.CN(c1cccc(I)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.CNc1cccc(I)c1.Fc1cc2c(Cl)nc(Cl)nc2cc1Cl
• InChI: InChI=1S/C22H14ClF3N6.C16H10ClFIN5.C16H13ClFIN4.C15H9Cl2FIN3.C12H16BF2NO2.C8H2Cl3FN2.C7H8IN/c1-31(14-4-2-3-12(7-14)13-5-6-18(20(25)26)27-10-13)21-15-8-17(24)16(23)9-19(15)32-11-28-30-22(32)29-21;1-23(10-4-2-3-9(19)5-10)15-11-6-13(18)12(17)7-14(11)24-8-20-22-16(24)21-15;1-23(11-4-2-3-10(19)7-11)16-12-8-14(18)13(17)5-9(12)6-15(21-16)22-20;1-22(9-4-2-3-8(19)5-9)14-10-6-12(18)11(16)7-13(10)20-15(17)21-14;1-11(2)12(3,4)18-13(17-11)8-5-6-9(10(14)15)16-7-8;9-4-2-6-3(1-5(4)12)7(10)14-8(11)13-6;1-9-7-4-2-3-6(8)5-7/h2-11,20H,1H3;2-8H,1H3;2-5,7-8H,6,20H2,1H3;2-7H,1H3;5-7,10H,1-4H3;1-2H;2-5,9H,1H3/b;;22-15+
• InChIKey: WPOCCHAKRSYXFZ-ZCOVMZNVSA-N
• XLogP: 27.90
• TPSA: 257.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.82
LogP ≤ 5	27.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline?

The IUPAC name of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline (CID 172921064) is 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline.

What is the SMILES notation for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline?

The canonical SMILES for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline is CC1(C)OB(c2ccc(C(F)F)nc2)OC1(C)C.CN(C1=N/C(=N/N)Cc2cc(Cl)c(F)cc21)c1cccc(I)c1.CN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.CN(c1cccc(I)c1)c1nc(Cl)nc2cc(Cl)c(F)cc12.CN(c1cccc(I)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.CNc1cccc(I)c1.Fc1cc2c(Cl)nc(Cl)nc2cc1Cl.

What is the InChIKey of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline?

The InChIKey is WPOCCHAKRSYXFZ-ZCOVMZNVSA-N. The full InChI is InChI=1S/C22H14ClF3N6.C16H10ClFIN5.C16H13ClFIN4.C15H9Cl2FIN3.C12H16BF2NO2.C8H2Cl3FN2.C7H8IN/c1-31(14-4-2-3-12(7-14)13-5-6-18(20(25)26)27-10-13)21-15-8-17(24)16(23)9-19(15)32-11-28-30-22(32)29-21;1-23(10-4-2-3-9(19)5-10)15-11-6-13(18)12(17)7-14(11)24-8-20-22-16(24)21-15;1-23(11-4-2-3-10(19)7-11)16-12-8-14(18)13(17)5-9(12)6-15(21-16)22-20;1-22(9-4-2-3-8(19)5-9)14-10-6-12(18)11(16)7-13(10)20-15(17)21-14;1-11(2)12(3,4)18-13(17-11)8-5-6-9(10(14)15)16-7-8;9-4-2-6-3(1-5(4)12)7(10)14-8(11)13-6;1-9-7-4-2-3-6(8)5-7/h2-11,20H,1H3;2-8H,1H3;2-5,7-8H,6,20H2,1H3;2-7H,1H3;5-7,10H,1-4H3;1-2H;2-5,9H,1H3/b;;22-15+;;;;.

What are the key properties of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline?

8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline has a molecular weight of 2538.82 g/mol, XLogP of 27.90, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;(3E)-6-chloro-7-fluoro-3-hydrazinylidene-N-(3-iodophenyl)-N-methyl-4H-isoquinolin-1-amine;8-chloro-7-fluoro-N-(3-iodophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2,7-dichloro-6-fluoro-N-(3-iodophenyl)-N-methylquinazolin-4-amine;2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-iodo-N-methylaniline;2,4,7-trichloro-6-fluoroquinazoline is sourced from PubChem (CID 172921064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).