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

C25H21N5O2S — CID 16580363

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

5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 16580363) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole
• PubChem CID: 16580363
• Molecular Formula: C25H21N5O2S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.14
• IUPAC Name: 5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole
• SMILES: COc1ccc(-c2cc(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)on2)cc1
• InChI: InChI=1S/C25H21N5O2S/c1-31-21-11-9-19(10-12-21)23-14-22(32-29-23)17-33-25-28-27-24(20-8-5-13-26-15-20)30(25)16-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3
• InChIKey: AJOGUYURGAQKOM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole (CID 16580363) is 5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole.

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

The canonical SMILES for 5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc(CSc3nnc(-c4cccnc4)n3Cc3ccccc3)on2)cc1.

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

The InChIKey is AJOGUYURGAQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-31-21-11-9-19(10-12-21)23-14-22(32-29-23)17-33-25-28-27-24(20-8-5-13-26-15-20)30(25)16-18-6-3-2-4-7-18/h2-15H,16-17H2,1H3.

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

5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 455.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 16580363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).