methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C31H26F3N5O5S — CID 71293475

About methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 71293475) has the molecular formula C31H26F3N5O5S and a molecular weight of 637.64 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 71293475
• Molecular Formula: C31H26F3N5O5S
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.16
• IUPAC Name: methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCc3ccc(S(C)(=O)=O)cc3)c(=O)n2C1c1ccc(C#N)cc1
• InChI: InChI=1S/C31H26F3N5O5S/c1-19-26(28(40)44-2)27(22-11-7-21(18-35)8-12-22)39-29(38(19)24-6-4-5-23(17-24)31(32,33)34)36-37(30(39)41)16-15-20-9-13-25(14-10-20)45(3,42)43/h4-14,17,27H,15-16H2,1-3H3
• InChIKey: HTDQWSQNAHSNQZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 127.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 71293475) is methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCc3ccc(S(C)(=O)=O)cc3)c(=O)n2C1c1ccc(C#N)cc1.

What is the InChIKey of methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is HTDQWSQNAHSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O5S/c1-19-26(28(40)44-2)27(22-11-7-21(18-35)8-12-22)39-29(38(19)24-6-4-5-23(17-24)31(32,33)34)36-37(30(39)41)16-15-20-9-13-25(14-10-20)45(3,42)43/h4-14,17,27H,15-16H2,1-3H3.

What are the key properties of methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 637.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-cyanophenyl)-7-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71293475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).