3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C21H23N5O3S — CID 78851487

About 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 78851487) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 78851487
• Molecular Formula: C21H23N5O3S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.15
• IUPAC Name: 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: Cc1ccccc1-c1nnc(SCCN2C(=O)NC(C)(C)C2=O)n1Cc1ccco1
• InChI: InChI=1S/C21H23N5O3S/c1-14-7-4-5-9-16(14)17-23-24-20(26(17)13-15-8-6-11-29-15)30-12-10-25-18(27)21(2,3)22-19(25)28/h4-9,11H,10,12-13H2,1-3H3,(H,22,28)
• InChIKey: AEKDNDYXKQIYEO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 78851487) is 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione is Cc1ccccc1-c1nnc(SCCN2C(=O)NC(C)(C)C2=O)n1Cc1ccco1.

What is the InChIKey of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is AEKDNDYXKQIYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-7-4-5-9-16(14)17-23-24-20(26(17)13-15-8-6-11-29-15)30-12-10-25-18(27)21(2,3)22-19(25)28/h4-9,11H,10,12-13H2,1-3H3,(H,22,28).

What are the key properties of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?

3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 78851487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).