methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H28N4O4S — CID 135806804

About methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806804) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806804
• Molecular Formula: C21H28N4O4S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.18
• IUPAC Name: methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OC(C)C)c(OC)c1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C21H28N4O4S/c1-7-10-30-21-23-20-22-13(4)17(19(26)28-6)18(25(20)24-21)14-8-9-15(29-12(2)3)16(11-14)27-5/h8-9,11-12,18H,7,10H2,1-6H3,(H,22,23,24)
• InChIKey: SWQKXXBNQBPIHA-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806804) is methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccc(OC(C)C)c(OC)c1)C(C(=O)OC)=C(C)N2.

What is the InChIKey of methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is SWQKXXBNQBPIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-7-10-30-21-23-20-22-13(4)17(19(26)28-6)18(25(20)24-21)14-8-9-15(29-12(2)3)16(11-14)27-5/h8-9,11-12,18H,7,10H2,1-6H3,(H,22,23,24).

What are the key properties of methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).