N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H22N4O4S2 — CID 7896655

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7896655) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 7896655
• Molecular Formula: C17H22N4O4S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.11
• IUPAC Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H22N4O4S2/c1-3-21(13-8-9-27(23,24)11-13)15(22)10-26-17-18-16(19-20-17)12-4-6-14(25-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,18,19,20)/t13-/m1/s1
• InChIKey: OHCJIDYAIPAWOC-CYBMUJFWSA-N
• XLogP: 1.61
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7896655) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OHCJIDYAIPAWOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-3-21(13-8-9-27(23,24)11-13)15(22)10-26-17-18-16(19-20-17)12-4-6-14(25-2)7-5-12/h4-7,13H,3,8-11H2,1-2H3,(H,18,19,20)/t13-/m1/s1.

What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7896655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).