benzyl-[[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]methyl]-methylazanium

C31H28F3N6O3+ — CID 144648912

About benzyl-[[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]methyl]-methylazanium

benzyl-[[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]methyl]-methylazanium (PubChem CID 144648912) has the molecular formula C31H28F3N6O3+ and a molecular weight of 589.60 g/mol. Its IUPAC name is benzyl-[[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]methyl]-methylazanium.

Molecular Properties

• Compound Name: benzyl-[[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]methyl]-methylazanium
• PubChem CID: 144648912
• Molecular Formula: C31H28F3N6O3+
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.22
• IUPAC Name: benzyl-[[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]methyl]-methylazanium
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1C[NH+](C)Cc1ccccc1
• InChI: InChI=1S/C31H27F3N6O3/c1-19-26(28(41)43-3)27(25-13-12-21(16-35)14-22(25)18-38(2)17-20-8-5-4-6-9-20)40-29(36-37-30(40)42)39(19)24-11-7-10-23(15-24)31(32,33)34/h4-15,27H,17-18H2,1-3H3,(H,37,42)/p+1/t27-/m1/s1
• InChIKey: WRLYOETYZSLYDA-HHHXNRCGSA-O
• XLogP: 3.86
• TPSA: 108.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl-[[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]methyl]-methylazanium?

The IUPAC name of benzyl-[[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]methyl]-methylazanium (CID 144648912) is benzyl-[[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]methyl]-methylazanium.

What is the SMILES notation for benzyl-[[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]methyl]-methylazanium?

The canonical SMILES for benzyl-[[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]methyl]-methylazanium is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1C[NH+](C)Cc1ccccc1.

What is the InChIKey of benzyl-[[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]methyl]-methylazanium?

The InChIKey is WRLYOETYZSLYDA-HHHXNRCGSA-O. The full InChI is InChI=1S/C31H27F3N6O3/c1-19-26(28(41)43-3)27(25-13-12-21(16-35)14-22(25)18-38(2)17-20-8-5-4-6-9-20)40-29(36-37-30(40)42)39(19)24-11-7-10-23(15-24)31(32,33)34/h4-15,27H,17-18H2,1-3H3,(H,37,42)/p+1/t27-/m1/s1.

What are the key properties of benzyl-[[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]methyl]-methylazanium?

benzyl-[[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]methyl]-methylazanium has a molecular weight of 589.60 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[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]methyl]-methylazanium is sourced from PubChem (CID 144648912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).