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

C26H27N5O2S — CID 2558586

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

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2558586) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-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-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 2558586
• Molecular Formula: C26H27N5O2S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2OCC)c1C
• InChI: InChI=1S/C26H27N5O2S/c1-5-14-30-18(3)15-21(19(30)4)23(32)17-34-26-29-28-25(20-10-9-13-27-16-20)31(26)22-11-7-8-12-24(22)33-6-2/h5,7-13,15-16H,1,6,14,17H2,2-4H3
• InChIKey: TVBPREILHVVKJP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 74.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-ethoxyphenyl)-5-pyridin-3-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-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2558586) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-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-(2-ethoxyphenyl)-5-pyridin-3-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-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2OCC)c1C.

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

The InChIKey is TVBPREILHVVKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-5-14-30-18(3)15-21(19(30)4)23(32)17-34-26-29-28-25(20-10-9-13-27-16-20)31(26)22-11-7-8-12-24(22)33-6-2/h5,7-13,15-16H,1,6,14,17H2,2-4H3.

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

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 473.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2558586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).