2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium

C31H36F3N6O5+ — CID 122506099

About 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium

2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium (PubChem CID 122506099) has the molecular formula C31H36F3N6O5+ and a molecular weight of 629.66 g/mol. Its IUPAC name is 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
• PubChem CID: 122506099
• Molecular Formula: C31H36F3N6O5+
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.27
• IUPAC Name: 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)C(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[N+](C)(C)CCOCCO
• InChI: InChI=1S/C31H35F3N6O5/c1-19-25(29(42)44-4)27(24-9-8-20(18-35)16-21(24)10-11-40(2,3)12-14-45-15-13-41)39-30(36-37-31(39)43)38(19)23-7-5-6-22(17-23)26(32)28(33)34/h5-9,16-17,26-28,41H,10-15H2,1-4H3/p+1
• InChIKey: UKQHDELCOPDKDP-UHFFFAOYSA-O
• XLogP: 3.53
• TPSA: 133.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium?

The IUPAC name of 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium (CID 122506099) is 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium.

What is the SMILES notation for 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium?

The canonical SMILES for 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium is COC(=O)C1=C(C)N(c2cccc(C(F)C(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[N+](C)(C)CCOCCO.

What is the InChIKey of 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium?

The InChIKey is UKQHDELCOPDKDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F3N6O5/c1-19-25(29(42)44-4)27(24-9-8-20(18-35)16-21(24)10-11-40(2,3)12-14-45-15-13-41)39-30(36-37-31(39)43)38(19)23-7-5-6-22(17-23)26(32)28(33)34/h5-9,16-17,26-28,41H,10-15H2,1-4H3/p+1.

What are the key properties of 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium?

2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium has a molecular weight of 629.66 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium is sourced from PubChem (CID 122506099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).