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

C26H29FN4O3S — CID 135793605

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

propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793605) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793605
• Molecular Formula: C26H29FN4O3S
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.19
• IUPAC Name: propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1cccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4F)nn32)c1
• InChI: InChI=1S/C26H29FN4O3S/c1-5-13-33-20-11-8-10-18(14-20)23-22(24(32)34-16(2)3)17(4)28-25-29-26(30-31(23)25)35-15-19-9-6-7-12-21(19)27/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,28,29,30)
• InChIKey: OWQZDTRGYNKGBB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793605) is propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOc1cccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4F)nn32)c1.

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

The InChIKey is OWQZDTRGYNKGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-5-13-33-20-11-8-10-18(14-20)23-22(24(32)34-16(2)3)17(4)28-25-29-26(30-31(23)25)35-15-19-9-6-7-12-21(19)27/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,28,29,30).

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

propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).