2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H36ClN5O3S — CID 135663434

About 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663434) has the molecular formula C33H36ClN5O3S and a molecular weight of 618.20 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663434
• Molecular Formula: C33H36ClN5O3S
• Molecular Weight: 618.20 g/mol
• Exact Mass: 617.22
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCCOc1ccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
• InChI: InChI=1S/C33H36ClN5O3S/c1-5-6-9-17-42-27-16-15-23(19-28(27)41-4)30-29(31(40)36-25-13-10-11-21(2)18-25)22(3)35-32-37-33(38-39(30)32)43-20-24-12-7-8-14-26(24)34/h7-8,10-16,18-19,30H,5-6,9,17,20H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: VPKUBEKLMVDZOO-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.20
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663434) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCOc1ccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VPKUBEKLMVDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O3S/c1-5-6-9-17-42-27-16-15-23(19-28(27)41-4)30-29(31(40)36-25-13-10-11-21(2)18-25)22(3)35-32-37-33(38-39(30)32)43-20-24-12-7-8-14-26(24)34/h7-8,10-16,18-19,30H,5-6,9,17,20H2,1-4H3,(H,36,40)(H,35,37,38).

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 618.20 g/mol, XLogP of 8.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).