N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C20H19ClN4O3S — CID 55520478

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 55520478) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 55520478
• Molecular Formula: C20H19ClN4O3S
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.09
• IUPAC Name: N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1
• InChI: InChI=1S/C20H19ClN4O3S/c1-12-2-4-13(5-3-12)19-23-24-20(29)25(19)7-6-18(26)22-15-11-17-16(10-14(15)21)27-8-9-28-17/h2-5,10-11H,6-9H2,1H3,(H,22,26)(H,24,29)
• InChIKey: ZHWJGNLTZWPILR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 55520478) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1.

What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is ZHWJGNLTZWPILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-12-2-4-13(5-3-12)19-23-24-20(29)25(19)7-6-18(26)22-15-11-17-16(10-14(15)21)27-8-9-28-17/h2-5,10-11H,6-9H2,1H3,(H,22,26)(H,24,29).

What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 430.92 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55520478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).