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

C28H33ClN4O4S — CID 135663424

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

propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663424) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663424
• Molecular Formula: C28H33ClN4O4S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.19
• IUPAC Name: propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
• InChI: InChI=1S/C28H33ClN4O4S/c1-6-7-14-36-22-13-12-19(15-23(22)35-5)25-24(26(34)37-17(2)3)18(4)30-27-31-28(32-33(25)27)38-16-20-10-8-9-11-21(20)29/h8-13,15,17,25H,6-7,14,16H2,1-5H3,(H,30,31,32)
• InChIKey: TXZOLNABOZMSBP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	6.65
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 propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663424) is propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.

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

The InChIKey is TXZOLNABOZMSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-6-7-14-36-22-13-12-19(15-23(22)35-5)25-24(26(34)37-17(2)3)18(4)30-27-31-28(32-33(25)27)38-16-20-10-8-9-11-21(20)29/h8-13,15,17,25H,6-7,14,16H2,1-5H3,(H,30,31,32).

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

propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 557.12 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).