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

C23H22FN5O3S — CID 118905959

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

2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 118905959) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
• PubChem CID: 118905959
• Molecular Formula: C23H22FN5O3S
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
• SMILES: O=C(O)c1cc(CO)nc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C23H22FN5O3S/c24-17-5-3-15(4-6-17)13-29-21(10-20-2-1-7-33-20)27-28-22(29)12-25-11-18-8-16(23(31)32)9-19(14-30)26-18/h1-9,25,30H,10-14H2,(H,31,32)
• InChIKey: OIYXTZQAZZZYEU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 113.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 118905959) is 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

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

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

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

The InChIKey is OIYXTZQAZZZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c24-17-5-3-15(4-6-17)13-29-21(10-20-2-1-7-33-20)27-28-22(29)12-25-11-18-8-16(23(31)32)9-19(14-30)26-18/h1-9,25,30H,10-14H2,(H,31,32).

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

2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118905959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).