4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole

C25H21N5OS2 — CID 31393737

About 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 31393737) has the molecular formula C25H21N5OS2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
• PubChem CID: 31393737
• Molecular Formula: C25H21N5OS2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.12
• IUPAC Name: 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
• SMILES: COc1ccc(-c2nc(CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cs2)cc1
• InChI: InChI=1S/C25H21N5OS2/c1-31-22-9-7-20(8-10-22)24-27-21(16-32-24)17-33-25-29-28-23(19-11-13-26-14-12-19)30(25)15-18-5-3-2-4-6-18/h2-14,16H,15,17H2,1H3
• InChIKey: IXGDANFKELCXGL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 65.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole?

The IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole (CID 31393737) is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole.

What is the SMILES notation for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole?

The canonical SMILES for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2nc(CSc3nnc(-c4ccncc4)n3Cc3ccccc3)cs2)cc1.

What is the InChIKey of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole?

The InChIKey is IXGDANFKELCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS2/c1-31-22-9-7-20(8-10-22)24-27-21(16-32-24)17-33-25-29-28-23(19-11-13-26-14-12-19)30(25)15-18-5-3-2-4-6-18/h2-14,16H,15,17H2,1H3.

What are the key properties of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole?

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 471.61 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 31393737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).