2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone

C22H25N3OS — CID 167662807

About 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone

2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone (PubChem CID 167662807) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone
• PubChem CID: 167662807
• Molecular Formula: C22H25N3OS
• Molecular Weight: 379.53 g/mol
• Exact Mass: 379.17
• IUPAC Name: 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone
• SMILES: CC(C)c1cccc(C(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)c1
• InChI: InChI=1S/C22H25N3OS/c1-15(2)18-8-6-10-20(13-18)21(26)12-17-7-5-9-19(11-17)16(3)27-22-24-23-14-25(22)4/h5-11,13-16H,12H2,1-4H3/t16-/m0/s1
• InChIKey: SEOIUEQADFEFFV-INIZCTEOSA-N
• XLogP: 5.22
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone?

The IUPAC name of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone (CID 167662807) is 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone.

What is the SMILES notation for 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone?

The canonical SMILES for 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone is CC(C)c1cccc(C(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)c1.

What is the InChIKey of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone?

The InChIKey is SEOIUEQADFEFFV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-15(2)18-8-6-10-20(13-18)21(26)12-17-7-5-9-19(11-17)16(3)27-22-24-23-14-25(22)4/h5-11,13-16H,12H2,1-4H3/t16-/m0/s1.

What are the key properties of 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone?

2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone has a molecular weight of 379.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-(3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 167662807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).