3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C25H26N4O2S — CID 86900958

About 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86900958) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• PubChem CID: 86900958
• Molecular Formula: C25H26N4O2S
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.18
• IUPAC Name: 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• SMILES: COc1ccccc1-c1nnc(SCc2noc3c2CCCC3)n1CCc1ccccc1
• InChI: InChI=1S/C25H26N4O2S/c1-30-22-13-7-6-12-20(22)24-26-27-25(29(24)16-15-18-9-3-2-4-10-18)32-17-21-19-11-5-8-14-23(19)31-28-21/h2-4,6-7,9-10,12-13H,5,8,11,14-17H2,1H3
• InChIKey: DCEFKROXHXYLQN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 65.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The IUPAC name of 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86900958) is 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

What is the SMILES notation for 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The canonical SMILES for 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is COc1ccccc1-c1nnc(SCc2noc3c2CCCC3)n1CCc1ccccc1.

What is the InChIKey of 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

The InChIKey is DCEFKROXHXYLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-30-22-13-7-6-12-20(22)24-26-27-25(29(24)16-15-18-9-3-2-4-10-18)32-17-21-19-11-5-8-14-23(19)31-28-21/h2-4,6-7,9-10,12-13H,5,8,11,14-17H2,1H3.

What are the key properties of 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?

3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 446.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86900958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).