methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate

C24H24FN5O3S — CID 118905932

About methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate

methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate (PubChem CID 118905932) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
• PubChem CID: 118905932
• Molecular Formula: C24H24FN5O3S
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.16
• IUPAC Name: methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
• SMILES: COC(=O)c1cc(CO)nc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C24H24FN5O3S/c1-33-24(32)17-9-19(27-20(10-17)15-31)12-26-13-23-29-28-22(11-21-3-2-8-34-21)30(23)14-16-4-6-18(25)7-5-16/h2-10,26,31H,11-15H2,1H3
• InChIKey: XMSDZULRNRVXNR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?

The IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate (CID 118905932) is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate is COC(=O)c1cc(CO)nc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)c1.

What is the InChIKey of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?

The InChIKey is XMSDZULRNRVXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-33-24(32)17-9-19(27-20(10-17)15-31)12-26-13-23-29-28-22(11-21-3-2-8-34-21)30(23)14-16-4-6-18(25)7-5-16/h2-10,26,31H,11-15H2,1H3.

What are the key properties of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?

methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 118905932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).