8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C116H98ClF10N25 — CID 167655568

About 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 167655568) has the molecular formula C116H98ClF10N25 and a molecular weight of 2067.67 g/mol. Its IUPAC name is 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 167655568
• Molecular Formula: C116H98ClF10N25
• Molecular Weight: 2067.67 g/mol
• Exact Mass: 2065.80
• IUPAC Name: 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: CC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nncn4c4ccc(F)c(F)c34)c2)CC1.CCN(c1cc(F)cc(C#CC(C)(C)C)c1)c1nc2nncn2c2cc(Cl)ccc12.CCN(c1cc(F)cc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)cc12.CCN(c1cccc(C#CC2(C)CC2)c1)c1nc2nnc(C)n2c2ccc(F)cc12.CCN(c1cccc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)cc12
• InChI: InChI=1S/C24H22FN5.C23H21ClFN5.C23H16F5N5.C23H19F2N5.C23H20FN5/c1-4-29(19-7-5-6-17(14-19)10-11-24(3)12-13-24)22-20-15-18(25)8-9-21(20)30-16(2)27-28-23(30)26-22;1-5-29(18-11-15(10-17(25)13-18)8-9-23(2,3)4)21-19-7-6-16(24)12-20(19)30-14-26-28-22(30)27-21;1-23(6-7-23)5-4-13-8-14(24)10-15(9-13)32(11-18(26)27)21-19-17(3-2-16(25)20(19)28)33-12-29-31-22(33)30-21;1-3-29(18-11-15(10-17(25)12-18)6-7-23(2)8-9-23)21-19-13-16(24)4-5-20(19)30-14-26-28-22(30)27-21;1-3-28(18-6-4-5-16(13-18)9-10-23(2)11-12-23)21-19-14-17(24)7-8-20(19)29-15-25-27-22(29)26-21/h5-9,14-15H,4,12-13H2,1-3H3;6-7,10-14H,5H2,1-4H3;2-3,8-10,12,18H,6-7,11H2,1H3;4-5,10-14H,3,8-9H2,1-2H3;4-8,13-15H,3,11-12H2,1-2H3
• InChIKey: REZWHOGWFZRCNC-UHFFFAOYSA-N
• XLogP: 25.50
• TPSA: 231.60 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.67
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 167655568) is 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nncn4c4ccc(F)c(F)c34)c2)CC1.CCN(c1cc(F)cc(C#CC(C)(C)C)c1)c1nc2nncn2c2cc(Cl)ccc12.CCN(c1cc(F)cc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)cc12.CCN(c1cccc(C#CC2(C)CC2)c1)c1nc2nnc(C)n2c2ccc(F)cc12.CCN(c1cccc(C#CC2(C)CC2)c1)c1nc2nncn2c2ccc(F)cc12.

What is the InChIKey of 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is REZWHOGWFZRCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5.C23H21ClFN5.C23H16F5N5.C23H19F2N5.C23H20FN5/c1-4-29(19-7-5-6-17(14-19)10-11-24(3)12-13-24)22-20-15-18(25)8-9-21(20)30-16(2)27-28-23(30)26-22;1-5-29(18-11-15(10-17(25)13-18)8-9-23(2,3)4)21-19-7-6-16(24)12-20(19)30-14-26-28-22(30)27-21;1-23(6-7-23)5-4-13-8-14(24)10-15(9-13)32(11-18(26)27)21-19-17(3-2-16(25)20(19)28)33-12-29-31-22(33)30-21;1-3-29(18-11-15(10-17(25)12-18)6-7-23(2)8-9-23)21-19-13-16(24)4-5-20(19)30-14-26-28-22(30)27-21;1-3-28(18-6-4-5-16(13-18)9-10-23(2)11-12-23)21-19-14-17(24)7-8-20(19)29-15-25-27-22(29)26-21/h5-9,14-15H,4,12-13H2,1-3H3;6-7,10-14H,5H2,1-4H3;2-3,8-10,12,18H,6-7,11H2,1H3;4-5,10-14H,3,8-9H2,1-2H3;4-8,13-15H,3,11-12H2,1-2H3.

What are the key properties of 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 2067.67 g/mol, XLogP of 25.50, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-ethyl-7-fluoro-1-methyl-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 167655568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).