1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H16N4O3S — CID 8917174

About 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8917174) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 8917174
• Molecular Formula: C19H16N4O3S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.09
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N4O3S/c24-15(12-3-6-16-17(8-12)26-11-25-16)10-27-19-22-21-18(23(19)14-4-5-14)13-2-1-7-20-9-13/h1-3,6-9,14H,4-5,10-11H2
• InChIKey: ZOWVZIQNNVLNFJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8917174) is 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is ZOWVZIQNNVLNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-15(12-3-6-16-17(8-12)26-11-25-16)10-27-19-22-21-18(23(19)14-4-5-14)13-2-1-7-20-9-13/h1-3,6-9,14H,4-5,10-11H2.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 380.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8917174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).