ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H25N7O5S — CID 136900005

About ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136900005) has the molecular formula C30H25N7O5S and a molecular weight of 595.64 g/mol. Its IUPAC name is ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136900005
• Molecular Formula: C30H25N7O5S
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.16
• IUPAC Name: ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H25N7O5S/c1-3-41-28(38)24-18(2)31-29-32-30(35-36(29)25(24)20-13-15-23(16-14-20)37(39)40)43-17-19-9-11-22(12-10-19)27-34-33-26(42-27)21-7-5-4-6-8-21/h4-16,25H,3,17H2,1-2H3,(H,31,32,35)/t25-/m1/s1
• InChIKey: YQUNWNFCVFMSCD-RUZDIDTESA-N
• XLogP: 6.05
• TPSA: 151.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136900005) is ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4nnc(-c5ccccc5)o4)cc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YQUNWNFCVFMSCD-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25N7O5S/c1-3-41-28(38)24-18(2)31-29-32-30(35-36(29)25(24)20-13-15-23(16-14-20)37(39)40)43-17-19-9-11-22(12-10-19)27-34-33-26(42-27)21-7-5-4-6-8-21/h4-16,25H,3,17H2,1-2H3,(H,31,32,35)/t25-/m1/s1.

What are the key properties of ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 595.64 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136900005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).