N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide

C17H20N4O3S — CID 99811699

About N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide

N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 99811699) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 99811699
• Molecular Formula: C17H20N4O3S
• Molecular Weight: 360.44 g/mol
• Exact Mass: 360.13
• IUPAC Name: N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
• SMILES: CCc1n[nH]c(=S)n1CCNC(=O)c1c(C)oc2ccc(OC)cc12
• InChI: InChI=1S/C17H20N4O3S/c1-4-14-19-20-17(25)21(14)8-7-18-16(22)15-10(2)24-13-6-5-11(23-3)9-12(13)15/h5-6,9H,4,7-8H2,1-3H3,(H,18,22)(H,20,25)
• InChIKey: CSSAZIITIRRUJG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.44
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide (CID 99811699) is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide is CCc1n[nH]c(=S)n1CCNC(=O)c1c(C)oc2ccc(OC)cc12.

What is the InChIKey of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide?

The InChIKey is CSSAZIITIRRUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-4-14-19-20-17(25)21(14)8-7-18-16(22)15-10(2)24-13-6-5-11(23-3)9-12(13)15/h5-6,9H,4,7-8H2,1-3H3,(H,18,22)(H,20,25).

What are the key properties of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide?

N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 99811699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).