[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C21H18N4O4S — CID 46509384

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509384) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
• PubChem CID: 46509384
• Molecular Formula: C21H18N4O4S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.10
• IUPAC Name: [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
• SMILES: CC(OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H18N4O4S/c1-14(20(26)22-13-16-9-5-11-28-16)29-21(27)18-23-19(17-10-6-12-30-17)25(24-18)15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,22,26)
• InChIKey: WLTQKGPENYPZTH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509384) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is CC(OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C(=O)NCc1ccco1.

What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

The InChIKey is WLTQKGPENYPZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-14(20(26)22-13-16-9-5-11-28-16)29-21(27)18-23-19(17-10-6-12-30-17)25(24-18)15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,22,26).

What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 422.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).