methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H18N4O3S — CID 135807908

About methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807908) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807908
• Molecular Formula: C15H18N4O3S
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.11
• IUPAC Name: methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1ccco1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C15H18N4O3S/c1-4-8-23-15-17-14-16-9(2)11(13(20)21-3)12(19(14)18-15)10-6-5-7-22-10/h5-7,12H,4,8H2,1-3H3,(H,16,17,18)
• InChIKey: KZHHLDFPJJJWHH-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.40
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807908) is methyl 7-(furan-2-yl)-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-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccco1)C(C(=O)OC)=C(C)N2.

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

The InChIKey is KZHHLDFPJJJWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-4-8-23-15-17-14-16-9(2)11(13(20)21-3)12(19(14)18-15)10-6-5-7-22-10/h5-7,12H,4,8H2,1-3H3,(H,16,17,18).

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

methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).