2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

C17H21N5O4S — CID 7427302

About 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 7427302) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• PubChem CID: 7427302
• Molecular Formula: C17H21N5O4S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.13
• IUPAC Name: 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• SMILES: C=CCNC(=O)NC(=O)CSc1nnc(COc2ccc(OC)cc2)n1C
• InChI: InChI=1S/C17H21N5O4S/c1-4-9-18-16(24)19-15(23)11-27-17-21-20-14(22(17)2)10-26-13-7-5-12(25-3)6-8-13/h4-8H,1,9-11H2,2-3H3,(H2,18,19,23,24)
• InChIKey: NYPPENAJAFCZBJ-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 7427302) is 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nnc(COc2ccc(OC)cc2)n1C.

What is the InChIKey of 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?

The InChIKey is NYPPENAJAFCZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-4-9-18-16(24)19-15(23)11-27-17-21-20-14(22(17)2)10-26-13-7-5-12(25-3)6-8-13/h4-8H,1,9-11H2,2-3H3,(H2,18,19,23,24).

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

2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 391.45 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 7427302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).