2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C16H18N4O3S — CID 18144179

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 18144179) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
• PubChem CID: 18144179
• Molecular Formula: C16H18N4O3S
• Molecular Weight: 346.41 g/mol
• Exact Mass: 346.11
• IUPAC Name: 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
• SMILES: O=C(CSc1n[nH]c(C2CC2)n1)NCC1COc2ccccc2O1
• InChI: InChI=1S/C16H18N4O3S/c21-14(9-24-16-18-15(19-20-16)10-5-6-10)17-7-11-8-22-12-3-1-2-4-13(12)23-11/h1-4,10-11H,5-9H2,(H,17,21)(H,18,19,20)
• InChIKey: VSPHFCNXCMWSTD-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.41
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 18144179) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is O=C(CSc1n[nH]c(C2CC2)n1)NCC1COc2ccccc2O1.

What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The InChIKey is VSPHFCNXCMWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-14(9-24-16-18-15(19-20-16)10-5-6-10)17-7-11-8-22-12-3-1-2-4-13(12)23-11/h1-4,10-11H,5-9H2,(H,17,21)(H,18,19,20).

What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 18144179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).