(1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C25H28N4O2S — CID 43036991

About (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 43036991) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

• Compound Name: (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• PubChem CID: 43036991
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
• SMILES: C=CCn1c(SC(C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1ccoc1C
• InChI: InChI=1S/C25H28N4O2S/c1-7-13-29-23(18-12-14-31-16(18)2)26-27-24(29)32-17(3)21(30)15-22-25(4,5)19-10-8-9-11-20(19)28(22)6/h7-12,14-15,17H,1,13H2,2-6H3/b22-15+
• InChIKey: TVMJIIDUXGXKCZ-PXLXIMEGSA-N
• XLogP: 5.39
• TPSA: 64.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The IUPAC name of (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 43036991) is (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

What is the SMILES notation for (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The canonical SMILES for (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is C=CCn1c(SC(C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1ccoc1C.

What is the InChIKey of (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

The InChIKey is TVMJIIDUXGXKCZ-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-7-13-29-23(18-12-14-31-16(18)2)26-27-24(29)32-17(3)21(30)15-22-25(4,5)19-10-8-9-11-20(19)28(22)6/h7-12,14-15,17H,1,13H2,2-6H3/b22-15+.

What are the key properties of (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?

(1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 448.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 43036991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).