cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H35FN4O3S — CID 135791793

About cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791793) has the molecular formula C30H35FN4O3S and a molecular weight of 550.70 g/mol. Its IUPAC name is cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791793
• Molecular Formula: C30H35FN4O3S
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.24
• IUPAC Name: cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1cccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)c1
• InChI: InChI=1S/C30H35FN4O3S/c1-3-4-17-37-24-15-10-12-21(18-24)27-26(28(36)38-23-13-6-5-7-14-23)20(2)32-29-33-30(34-35(27)29)39-19-22-11-8-9-16-25(22)31/h8-12,15-16,18,23,27H,3-7,13-14,17,19H2,1-2H3,(H,32,33,34)
• InChIKey: YOWXBQNHABJAPP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
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 cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791793) is cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1cccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)c1.

What is the InChIKey of cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YOWXBQNHABJAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3S/c1-3-4-17-37-24-15-10-12-21(18-24)27-26(28(36)38-23-13-6-5-7-14-23)20(2)32-29-33-30(34-35(27)29)39-19-22-11-8-9-16-25(22)31/h8-12,15-16,18,23,27H,3-7,13-14,17,19H2,1-2H3,(H,32,33,34).

What are the key properties of cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-(3-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).