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

C31H31ClF3N7O3S — CID 118129921

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

2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride (PubChem CID 118129921) has the molecular formula C31H31ClF3N7O3S and a molecular weight of 674.15 g/mol. Its IUPAC name is 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride.

Molecular Properties

• Compound Name: 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride
• PubChem CID: 118129921
• Molecular Formula: C31H31ClF3N7O3S
• Molecular Weight: 674.15 g/mol
• Exact Mass: 673.18
• IUPAC Name: 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CC[N+](C)(C)Cc1cnc(C)s1.[Cl-]
• InChI: InChI=1S/C31H30F3N7O3S.ClH/c1-18-26(28(42)44-5)27(40-29(37-38-30(40)43)39(18)23-8-6-7-22(14-23)31(32,33)34)25-10-9-20(15-35)13-21(25)11-12-41(3,4)17-24-16-36-19(2)45-24;/h6-10,13-14,16,27H,11-12,17H2,1-5H3;1H/t27-;/m1./s1
• InChIKey: OMNQKHCPUZDBJI-HZPIKELBSA-N
• XLogP: 2.24
• TPSA: 116.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.15
LogP ≤ 5	2.24
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 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride?

The IUPAC name of 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride (CID 118129921) is 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride.

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

The canonical SMILES for 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CC[N+](C)(C)Cc1cnc(C)s1.[Cl-].

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

The InChIKey is OMNQKHCPUZDBJI-HZPIKELBSA-N. The full InChI is InChI=1S/C31H30F3N7O3S.ClH/c1-18-26(28(42)44-5)27(40-29(37-38-30(40)43)39(18)23-8-6-7-22(14-23)31(32,33)34)25-10-9-20(15-35)13-21(25)11-12-41(3,4)17-24-16-36-19(2)45-24;/h6-10,13-14,16,27H,11-12,17H2,1-5H3;1H/t27-;/m1./s1.

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

2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride has a molecular weight of 674.15 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-dimethyl-[(2-methyl-1,3-thiazol-5-yl)methyl]azanium chloride is sourced from PubChem (CID 118129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).