butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H35ClN4O4S — CID 135790450

About butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790450) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790450
• Molecular Formula: C29H35ClN4O4S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.21
• IUPAC Name: butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC(C)C)c(OCC)c1
• InChI: InChI=1S/C29H35ClN4O4S/c1-6-8-15-37-27(35)25-19(5)31-28-32-29(39-17-21-11-9-10-12-22(21)30)33-34(28)26(25)20-13-14-23(38-18(3)4)24(16-20)36-7-2/h9-14,16,18,26H,6-8,15,17H2,1-5H3,(H,31,32,33)
• InChIKey: MWFOPMJKPCSTKM-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790450) is butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC(C)C)c(OCC)c1.

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

The InChIKey is MWFOPMJKPCSTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4S/c1-6-8-15-37-27(35)25-19(5)31-28-32-29(39-17-21-11-9-10-12-22(21)30)33-34(28)26(25)20-13-14-23(38-18(3)4)24(16-20)36-7-2/h9-14,16,18,26H,6-8,15,17H2,1-5H3,(H,31,32,33).

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

butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 571.14 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).