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

C30H37FN4O3S — CID 135792501

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

butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792501) has the molecular formula C30H37FN4O3S and a molecular weight of 552.72 g/mol. Its IUPAC name is butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792501
• Molecular Formula: C30H37FN4O3S
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.26
• IUPAC Name: butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCOc1ccc(C2C(C(=O)OCCCC)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
• InChI: InChI=1S/C30H37FN4O3S/c1-4-6-8-11-19-37-24-16-14-22(15-17-24)27-26(28(36)38-18-7-5-2)21(3)32-29-33-30(34-35(27)29)39-20-23-12-9-10-13-25(23)31/h9-10,12-17,27H,4-8,11,18-20H2,1-3H3,(H,32,33,34)
• InChIKey: PQNAKXPALPJWKZ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	7.30
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 butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792501) is butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCOc1ccc(C2C(C(=O)OCCCC)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.

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

The InChIKey is PQNAKXPALPJWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O3S/c1-4-6-8-11-19-37-24-16-14-22(15-17-24)27-26(28(36)38-18-7-5-2)21(3)32-29-33-30(34-35(27)29)39-20-23-12-9-10-13-25(23)31/h9-10,12-17,27H,4-8,11,18-20H2,1-3H3,(H,32,33,34).

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

butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).