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

C29H35FN4O3S — CID 135792512

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

butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792512) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792512
• Molecular Formula: C29H35FN4O3S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.24
• IUPAC Name: butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCCC(C)C)cc1
• InChI: InChI=1S/C29H35FN4O3S/c1-5-6-16-37-27(35)25-20(4)31-28-32-29(38-18-22-9-7-8-10-24(22)30)33-34(28)26(25)21-11-13-23(14-12-21)36-17-15-19(2)3/h7-14,19,26H,5-6,15-18H2,1-4H3,(H,31,32,33)
• InChIKey: KHRQBGDDJMISSX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	6.77
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]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792512) is butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCCC(C)C)cc1.

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

The InChIKey is KHRQBGDDJMISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-5-6-16-37-27(35)25-20(4)31-28-32-29(38-18-22-9-7-8-10-24(22)30)33-34(28)26(25)21-11-13-23(14-12-21)36-17-15-19(2)3/h7-14,19,26H,5-6,15-18H2,1-4H3,(H,31,32,33).

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

butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 6.77, 12 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]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).