2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide

C15H23N5OS2 — CID 9317582

About 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide

2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 9317582) has the molecular formula C15H23N5OS2 and a molecular weight of 353.52 g/mol. Its IUPAC name is 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
• PubChem CID: 9317582
• Molecular Formula: C15H23N5OS2
• Molecular Weight: 353.52 g/mol
• Exact Mass: 353.13
• IUPAC Name: 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
• SMILES: CCn1c(-c2cccs2)nn(CN(C)CC(=O)NC(C)C)c1=S
• InChI: InChI=1S/C15H23N5OS2/c1-5-19-14(12-7-6-8-23-12)17-20(15(19)22)10-18(4)9-13(21)16-11(2)3/h6-8,11H,5,9-10H2,1-4H3,(H,16,21)
• InChIKey: AWQCNGZDOGCUAT-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.52
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?

The IUPAC name of 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide (CID 9317582) is 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide is CCn1c(-c2cccs2)nn(CN(C)CC(=O)NC(C)C)c1=S.

What is the InChIKey of 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?

The InChIKey is AWQCNGZDOGCUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS2/c1-5-19-14(12-7-6-8-23-12)17-20(15(19)22)10-18(4)9-13(21)16-11(2)3/h6-8,11H,5,9-10H2,1-4H3,(H,16,21).

What are the key properties of 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?

2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 353.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).