N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H36FN5O2S — CID 135792704

About N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792704) has the molecular formula C33H36FN5O2S and a molecular weight of 585.75 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135792704
• Molecular Formula: C33H36FN5O2S
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.26
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
• InChI: InChI=1S/C33H36FN5O2S/c1-5-6-9-18-41-26-15-13-24(14-16-26)30-29(31(40)36-28-17-12-21(2)19-22(28)3)23(4)35-32-37-33(38-39(30)32)42-20-25-10-7-8-11-27(25)34/h7-8,10-17,19,30H,5-6,9,18,20H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: YDYPOVHSLHUNCN-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792704) is N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.

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

The InChIKey is YDYPOVHSLHUNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O2S/c1-5-6-9-18-41-26-15-13-24(14-16-26)30-29(31(40)36-28-17-12-21(2)19-22(28)3)23(4)35-32-37-33(38-39(30)32)42-20-25-10-7-8-11-27(25)34/h7-8,10-17,19,30H,5-6,9,18,20H2,1-4H3,(H,36,40)(H,35,37,38).

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

N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 585.75 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).