3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

C23H20N4O4S — CID 78853927

About 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 78853927) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
• PubChem CID: 78853927
• Molecular Formula: C23H20N4O4S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.12
• IUPAC Name: 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
• SMILES: COc1ccc(-c2nnc(SCCn3c(=O)oc4ccccc43)n2Cc2ccco2)cc1
• InChI: InChI=1S/C23H20N4O4S/c1-29-17-10-8-16(9-11-17)21-24-25-22(27(21)15-18-5-4-13-30-18)32-14-12-26-19-6-2-3-7-20(19)31-23(26)28/h2-11,13H,12,14-15H2,1H3
• InChIKey: JDTVOOCAMIJKMX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 88.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (CID 78853927) is 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is COc1ccc(-c2nnc(SCCn3c(=O)oc4ccccc43)n2Cc2ccco2)cc1.

What is the InChIKey of 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?

The InChIKey is JDTVOOCAMIJKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-29-17-10-8-16(9-11-17)21-24-25-22(27(21)15-18-5-4-13-30-18)32-14-12-26-19-6-2-3-7-20(19)31-23(26)28/h2-11,13H,12,14-15H2,1H3.

What are the key properties of 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?

3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 448.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 78853927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).