3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide

C24H27N5O3S — CID 24652064

About 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide

3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 24652064) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 24652064
• Molecular Formula: C24H27N5O3S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.18
• IUPAC Name: 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide
• SMILES: CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)/C=C1\N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C24H27N5O3S/c1-15(18(30)14-20-24(2,3)16-8-5-6-9-17(16)28(20)4)33-23-27-26-22(19-10-7-13-32-19)29(23)12-11-21(25)31/h5-10,13-15H,11-12H2,1-4H3,(H2,25,31)/b20-14-
• InChIKey: VMRMAHZORHWDIH-ZHZULCJRSA-N
• XLogP: 3.77
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide (CID 24652064) is 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide is CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)/C=C1\N(C)c2ccccc2C1(C)C.

What is the InChIKey of 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide?

The InChIKey is VMRMAHZORHWDIH-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15(18(30)14-20-24(2,3)16-8-5-6-9-17(16)28(20)4)33-23-27-26-22(19-10-7-13-32-19)29(23)12-11-21(25)31/h5-10,13-15H,11-12H2,1-4H3,(H2,25,31)/b20-14-.

What are the key properties of 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide?

3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 465.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24652064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).