[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium

C29H27F3N7O3S+ — CID 118129878

About [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium

[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium (PubChem CID 118129878) has the molecular formula C29H27F3N7O3S+ and a molecular weight of 610.64 g/mol. Its IUPAC name is [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium.

Molecular Properties

• Compound Name: [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium
• PubChem CID: 118129878
• Molecular Formula: C29H27F3N7O3S+
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.18
• IUPAC Name: [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+](C)(C)Cc1cscn1
• InChI: InChI=1S/C29H26F3N7O3S/c1-17-24(26(40)42-4)25(23-9-8-18(12-33)10-19(23)13-39(2,3)14-21-15-43-16-34-21)38-27(35-36-28(38)41)37(17)22-7-5-6-20(11-22)29(30,31)32/h5-11,15-16,25H,13-14H2,1-4H3/p+1
• InChIKey: PSZMZRLYCJVOKG-UHFFFAOYSA-O
• XLogP: 4.88
• TPSA: 116.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium?

The IUPAC name of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium (CID 118129878) is [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium.

What is the SMILES notation for [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium?

The canonical SMILES for [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C[N+](C)(C)Cc1cscn1.

What is the InChIKey of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium?

The InChIKey is PSZMZRLYCJVOKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26F3N7O3S/c1-17-24(26(40)42-4)25(23-9-8-18(12-33)10-19(23)13-39(2,3)14-21-15-43-16-34-21)38-27(35-36-28(38)41)37(17)22-7-5-6-20(11-22)29(30,31)32/h5-11,15-16,25H,13-14H2,1-4H3/p+1.

What are the key properties of [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium?

[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium has a molecular weight of 610.64 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-dimethyl-(1,3-thiazol-4-ylmethyl)azanium is sourced from PubChem (CID 118129878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).