2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C16H24N4O3S2 — CID 46618748

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 46618748) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
• PubChem CID: 46618748
• Molecular Formula: C16H24N4O3S2
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.13
• IUPAC Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
• SMILES: C=CCn1c(SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)nnc1C1CC1
• InChI: InChI=1S/C16H24N4O3S2/c1-4-8-20-14(12-5-6-12)17-18-16(20)24-11(2)15(21)19(3)13-7-9-25(22,23)10-13/h4,11-13H,1,5-10H2,2-3H3
• InChIKey: SOCSTYZXLRVPHO-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 85.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
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 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?

The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 46618748) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

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

The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is C=CCn1c(SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)nnc1C1CC1.

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

The InChIKey is SOCSTYZXLRVPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c1-4-8-20-14(12-5-6-12)17-18-16(20)24-11(2)15(21)19(3)13-7-9-25(22,23)10-13/h4,11-13H,1,5-10H2,2-3H3.

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 384.53 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 46618748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).