1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H22N4O2S — CID 4821919

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4821919) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 4821919
• Molecular Formula: C19H22N4O2S
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.15
• IUPAC Name: 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2CC)c1C
• InChI: InChI=1S/C19H22N4O2S/c1-5-9-23-13(3)11-15(14(23)4)16(24)12-26-19-21-20-18(22(19)6-2)17-8-7-10-25-17/h5,7-8,10-11H,1,6,9,12H2,2-4H3
• InChIKey: DCKNCPNBCJRXAQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 65.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4821919) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2CC)c1C.

What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is DCKNCPNBCJRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-5-9-23-13(3)11-15(14(23)4)16(24)12-26-19-21-20-18(22(19)6-2)17-8-7-10-25-17/h5,7-8,10-11H,1,6,9,12H2,2-4H3.

What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 370.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4821919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).