1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H27N5O2S — CID 3240460

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3240460) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3240460
• Molecular Formula: C26H27N5O2S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCc3ccccc32)cc1
• InChI: InChI=1S/C26H27N5O2S/c1-29-15-6-9-21(29)17-24-27-28-26(31(24)20-11-13-22(33-2)14-12-20)34-18-25(32)30-16-5-8-19-7-3-4-10-23(19)30/h3-4,6-7,9-15H,5,8,16-18H2,1-2H3
• InChIKey: WZKJFBFQWZYPLH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 65.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3240460) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCCc3ccccc32)cc1.

What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is WZKJFBFQWZYPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-29-15-6-9-21(29)17-24-27-28-26(31(24)20-11-13-22(33-2)14-12-20)34-18-25(32)30-16-5-8-19-7-3-4-10-23(19)30/h3-4,6-7,9-15H,5,8,16-18H2,1-2H3.

What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 473.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3240460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).