2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

C25H29N3O4S — CID 98299427

About 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 98299427) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
• PubChem CID: 98299427
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
• SMILES: COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC
• InChI: InChI=1S/C25H29N3O4S/c1-15(19-12-16-6-7-17(19)11-16)28-24(22-5-4-10-32-22)26-27-25(28)33-14-20(29)18-8-9-21(30-2)23(13-18)31-3/h4-5,8-10,13,15-17,19H,6-7,11-12,14H2,1-3H3/t15-,16-,17-,19+/m0/s1
• InChIKey: PRMWWNRKXKTDIJ-LSTDLKDCSA-N
• XLogP: 5.53
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The IUPAC name of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (CID 98299427) is 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

What is the SMILES notation for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The canonical SMILES for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC.

What is the InChIKey of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The InChIKey is PRMWWNRKXKTDIJ-LSTDLKDCSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-15(19-12-16-6-7-17(19)11-16)28-24(22-5-4-10-32-22)26-27-25(28)33-14-20(29)18-8-9-21(30-2)23(13-18)31-3/h4-5,8-10,13,15-17,19H,6-7,11-12,14H2,1-3H3/t15-,16-,17-,19+/m0/s1.

What are the key properties of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 467.59 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 98299427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).