1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H24N4O3S — CID 7675719

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7675719) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 7675719
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nncn2C(C)C)c(C)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3S/c1-13(2)25-11-22-23-21(25)29-10-18(26)17-7-14(3)24(15(17)4)9-16-5-6-19-20(8-16)28-12-27-19/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: IKNQOSXIPBUWCT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 71.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7675719) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nncn2C(C)C)c(C)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is IKNQOSXIPBUWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(2)25-11-22-23-21(25)29-10-18(26)17-7-14(3)24(15(17)4)9-16-5-6-19-20(8-16)28-12-27-19/h5-8,11,13H,9-10,12H2,1-4H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 412.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7675719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).