2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide

C10H16ClN5O3S2 — CID 63315384

About 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 63315384) has the molecular formula C10H16ClN5O3S2 and a molecular weight of 353.86 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
• PubChem CID: 63315384
• Molecular Formula: C10H16ClN5O3S2
• Molecular Weight: 353.86 g/mol
• Exact Mass: 353.04
• IUPAC Name: 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
• SMILES: Cn1c(CN)nnc1SCC(=O)NC1CS(=O)(=O)CC1Cl
• InChI: InChI=1S/C10H16ClN5O3S2/c1-16-8(2-12)14-15-10(16)20-3-9(17)13-7-5-21(18,19)4-6(7)11/h6-7H,2-5,12H2,1H3,(H,13,17)
• InChIKey: RLDBBMBHXICEGW-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.86
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?

The IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide (CID 63315384) is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide.

What is the SMILES notation for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?

The canonical SMILES for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide is Cn1c(CN)nnc1SCC(=O)NC1CS(=O)(=O)CC1Cl.

What is the InChIKey of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?

The InChIKey is RLDBBMBHXICEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5O3S2/c1-16-8(2-12)14-15-10(16)20-3-9(17)13-7-5-21(18,19)4-6(7)11/h6-7H,2-5,12H2,1H3,(H,13,17).

What are the key properties of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide?

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 353.86 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 63315384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).