N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H23ClN4O3S2 — CID 24558708

About N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24558708) has the molecular formula C19H23ClN4O3S2 and a molecular weight of 455.01 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 24558708
• Molecular Formula: C19H23ClN4O3S2
• Molecular Weight: 455.01 g/mol
• Exact Mass: 454.09
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2cc(Cl)ccc2C)nnc1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H23ClN4O3S2/c1-4-8-24-17(14-7-9-29(26,27)11-14)22-23-19(24)28-13(3)18(25)21-16-10-15(20)6-5-12(16)2/h4-6,10,13-14H,1,7-9,11H2,2-3H3,(H,21,25)
• InChIKey: FSADIHHXCUWLRR-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.01
LogP ≤ 5	3.45
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-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24558708) is N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)Nc2cc(Cl)ccc2C)nnc1C1CCS(=O)(=O)C1.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is FSADIHHXCUWLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S2/c1-4-8-24-17(14-7-9-29(26,27)11-14)22-23-19(24)28-13(3)18(25)21-16-10-15(20)6-5-12(16)2/h4-6,10,13-14H,1,7-9,11H2,2-3H3,(H,21,25).

What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 455.01 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24558708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).