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

C18H16N4O3 — CID 135515081

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

benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135515081) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135515081
• Molecular Formula: C18H16N4O3
• Molecular Weight: 336.35 g/mol
• Exact Mass: 336.12
• IUPAC Name: benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)n2ncnc2N1
• InChI: InChI=1S/C18H16N4O3/c1-12-15(17(23)25-10-13-6-3-2-4-7-13)16(14-8-5-9-24-14)22-18(21-12)19-11-20-22/h2-9,11,16H,10H2,1H3,(H,19,20,21)
• InChIKey: GZDHWEHWGKJWLC-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.35
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135515081) is benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)n2ncnc2N1.

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

The InChIKey is GZDHWEHWGKJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-15(17(23)25-10-13-6-3-2-4-7-13)16(14-8-5-9-24-14)22-18(21-12)19-11-20-22/h2-9,11,16H,10H2,1H3,(H,19,20,21).

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

benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135515081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).