benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium

C34H35F3N6O7S — CID 160996208

About benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium

benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium (PubChem CID 160996208) has the molecular formula C34H35F3N6O7S and a molecular weight of 728.75 g/mol. Its IUPAC name is benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium.

Molecular Properties

• Compound Name: benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium
• PubChem CID: 160996208
• Molecular Formula: C34H35F3N6O7S
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.22
• IUPAC Name: benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1C[N+](C)(C)CCCO.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C28H29F3N6O4.C6H6O3S/c1-17-23(25(39)41-4)24(22-10-9-18(15-32)13-19(22)16-37(2,3)11-6-12-38)36-26(33-34-27(36)40)35(17)21-8-5-7-20(14-21)28(29,30)31;7-10(8,9)6-4-2-1-3-5-6/h5,7-10,13-14,24,38H,6,11-12,16H2,1-4H3;1-5H,(H,7,8,9)/t24-;/m1./s1
• InChIKey: TVGWXQDMDIIJLR-GJFSDDNBSA-N
• XLogP: 4.20
• TPSA: 181.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium?

The IUPAC name of benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium (CID 160996208) is benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium.

What is the SMILES notation for benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium?

The canonical SMILES for benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1C[N+](C)(C)CCCO.O=S(=O)([O-])c1ccccc1.

What is the InChIKey of benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium?

The InChIKey is TVGWXQDMDIIJLR-GJFSDDNBSA-N. The full InChI is InChI=1S/C28H29F3N6O4.C6H6O3S/c1-17-23(25(39)41-4)24(22-10-9-18(15-32)13-19(22)16-37(2,3)11-6-12-38)36-26(33-34-27(36)40)35(17)21-8-5-7-20(14-21)28(29,30)31;7-10(8,9)6-4-2-1-3-5-6/h5,7-10,13-14,24,38H,6,11-12,16H2,1-4H3;1-5H,(H,7,8,9)/t24-;/m1./s1.

What are the key properties of benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium?

benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium has a molecular weight of 728.75 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;[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-(3-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 160996208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).