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

C22H21FN4O3S — CID 135793560

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

methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793560) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793560
• Molecular Formula: C22H21FN4O3S
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.13
• IUPAC Name: methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccc(OC)c1
• InChI: InChI=1S/C22H21FN4O3S/c1-13-18(20(28)30-3)19(14-8-6-9-16(11-14)29-2)27-21(24-13)25-22(26-27)31-12-15-7-4-5-10-17(15)23/h4-11,19H,12H2,1-3H3,(H,24,25,26)
• InChIKey: RHBPJSVNNPJEQT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793560) is methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccc(OC)c1.

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

The InChIKey is RHBPJSVNNPJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-13-18(20(28)30-3)19(14-8-6-9-16(11-14)29-2)27-21(24-13)25-22(26-27)31-12-15-7-4-5-10-17(15)23/h4-11,19H,12H2,1-3H3,(H,24,25,26).

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

methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).