N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N4O2S2 — CID 21013679

About N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21013679) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21013679
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)NCc1ccco1
• InChI: InChI=1S/C20H22N4O2S2/c1-3-10-24-18(13-27-17-8-6-15(2)7-9-17)22-23-20(24)28-14-19(25)21-12-16-5-4-11-26-16/h3-9,11H,1,10,12-14H2,2H3,(H,21,25)
• InChIKey: BQRJWBDHQFBRSS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
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 N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21013679) is N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)NCc1ccco1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is BQRJWBDHQFBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-3-10-24-18(13-27-17-8-6-15(2)7-9-17)22-23-20(24)28-14-19(25)21-12-16-5-4-11-26-16/h3-9,11H,1,10,12-14H2,2H3,(H,21,25).

What are the key properties of N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21013679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).