2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C31H29F3N6O7S — CID 90217268

IUPAC2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CC[n+]1ccccc1.O=S(=O)([O-])CCO
InChIInChI=1S/C29H23F3N6O3.C2H6O4S/c1-18-24(26(39)41-2)25(23-10-9-19(17-33)15-20(23)11-14-36-12-4-3-5-13-36)38-27(34-35-28(38)40)37(18)22-8-6-7-21(16-22)29(30,31)32;3-1-2-7(4,5)6/h3-10,12-13,15-16,25H,11,14H2,1-2H3;3H,1-2H2,(H,4,5,6)/t25-;/m1./s1
InChIKeyRRZQFFFNSOGSBX-VQIWEWKSSA-N
MW686.67 g/mol
LogP2.70
Rot. Bonds8

About 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 90217268) has the molecular formula C31H29F3N6O7S and a molecular weight of 686.67 g/mol. Its IUPAC name is 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
PubChem CID90217268
Molecular FormulaC31H29F3N6O7S
Molecular Weight686.67 g/mol
Exact Mass686.18
IUPAC Name2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CC[n+]1ccccc1.O=S(=O)([O-])CCO
InChIInChI=1S/C29H23F3N6O3.C2H6O4S/c1-18-24(26(39)41-2)25(23-10-9-19(17-33)15-20(23)11-14-36-12-4-3-5-13-36)38-27(34-35-28(38)40)37(18)22-8-6-7-21(16-22)29(30,31)32;3-1-2-7(4,5)6/h3-10,12-13,15-16,25H,11,14H2,1-2H3;3H,1-2H2,(H,4,5,6)/t25-;/m1./s1
InChIKeyRRZQFFFNSOGSBX-VQIWEWKSSA-N
XLogP2.70
TPSA185.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.67
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-[4-cyano-2-[2-(3-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217247
4-methylbenzenesulfonate;methyl (5R)-5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 169429358
methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
CID 90217381
methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217380
methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
CID 118129792
4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217286
methyl (5R)-5-[4-cyano-2-[2-(2-ethylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118576424
methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
CID 118576440
2-[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]ethyl-trimethylazanium;methanesulfonate
CID 90217385
methyl 5-[4-cyano-2-[3-[3-(hydroxymethyl)pyridin-1-ium-1-yl]propyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
CID 90217360
methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556313
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 90217268) is 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate 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+]1ccccc1.O=S(=O)([O-])CCO.
What is the InChIKey of 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The InChIKey is RRZQFFFNSOGSBX-VQIWEWKSSA-N. The full InChI is InChI=1S/C29H23F3N6O3.C2H6O4S/c1-18-24(26(39)41-2)25(23-10-9-19(17-33)15-20(23)11-14-36-12-4-3-5-13-36)38-27(34-35-28(38)40)37(18)22-8-6-7-21(16-22)29(30,31)32;3-1-2-7(4,5)6/h3-10,12-13,15-16,25H,11,14H2,1-2H3;3H,1-2H2,(H,4,5,6)/t25-;/m1./s1.
What are the key properties of 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 686.67 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonate;methyl (5R)-5-[4-cyano-2-(2-pyridin-1-ium-1-ylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 90217268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).