propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H24ClN5O5S — CID 135790416

About propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790416) has the molecular formula C24H24ClN5O5S and a molecular weight of 530.01 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790416
• Molecular Formula: C24H24ClN5O5S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.12
• IUPAC Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H24ClN5O5S/c1-13(2)35-22(31)20-14(3)26-23-27-24(36-12-16-7-5-6-8-17(16)25)28-29(23)21(20)15-9-10-19(34-4)18(11-15)30(32)33/h5-11,13,21H,12H2,1-4H3,(H,26,27,28)
• InChIKey: CELBDGCPQPTXAP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790416) is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1[N+](=O)[O-].

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

The InChIKey is CELBDGCPQPTXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O5S/c1-13(2)35-22(31)20-14(3)26-23-27-24(36-12-16-7-5-6-8-17(16)25)28-29(23)21(20)15-9-10-19(34-4)18(11-15)30(32)33/h5-11,13,21H,12H2,1-4H3,(H,26,27,28).

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

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 530.01 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).