4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

C18H18N4O3S2 — CID 16511412

About 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (PubChem CID 16511412) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
• PubChem CID: 16511412
• Molecular Formula: C18H18N4O3S2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.08
• IUPAC Name: 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
• SMILES: COc1ccc(C(=O)NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1
• InChI: InChI=1S/C18H18N4O3S2/c1-22-15(10-14-4-3-9-26-14)20-21-18(22)27-11-16(23)19-17(24)12-5-7-13(25-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,19,23,24)
• InChIKey: DDCVGRPFNYFTJQ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (CID 16511412) is 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is COc1ccc(C(=O)NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1.

What is the InChIKey of 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

The InChIKey is DDCVGRPFNYFTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-22-15(10-14-4-3-9-26-14)20-21-18(22)27-11-16(23)19-17(24)12-5-7-13(25-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,19,23,24).

What are the key properties of 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide has a molecular weight of 402.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is sourced from PubChem (CID 16511412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).