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

C29H25FN4O2S — CID 165366706

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

benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 165366706) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 165366706
• Molecular Formula: C29H25FN4O2S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.17
• IUPAC Name: benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(C=Cc2ccccc2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C29H25FN4O2S/c1-20-26(27(35)36-18-22-12-6-3-7-13-22)25(17-16-21-10-4-2-5-11-21)34-28(31-20)32-29(33-34)37-19-23-14-8-9-15-24(23)30/h2-17,25H,18-19H2,1H3,(H,31,32,33)
• InChIKey: NKTVHNVWFIQPGI-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 165366706) is benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(C=Cc2ccccc2)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is NKTVHNVWFIQPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-20-26(27(35)36-18-22-12-6-3-7-13-22)25(17-16-21-10-4-2-5-11-21)34-28(31-20)32-29(33-34)37-19-23-14-8-9-15-24(23)30/h2-17,25H,18-19H2,1H3,(H,31,32,33).

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

benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(2-phenylethenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 165366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).