3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine

C18H14F3N5O2S — CID 133434129

About 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine

3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (PubChem CID 133434129) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

• Compound Name: 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
• PubChem CID: 133434129
• Molecular Formula: C18H14F3N5O2S
• Molecular Weight: 421.40 g/mol
• Exact Mass: 421.08
• IUPAC Name: 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
• SMILES: C=CCn1c(Sc2ccc(C(F)(F)F)nn2)nnc1C1COc2ccccc2O1
• InChI: InChI=1S/C18H14F3N5O2S/c1-2-9-26-16(13-10-27-11-5-3-4-6-12(11)28-13)24-25-17(26)29-15-8-7-14(22-23-15)18(19,20)21/h2-8,13H,1,9-10H2
• InChIKey: GQBJBPNGGOKPRM-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 74.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.40
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
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 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?

The IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (CID 133434129) is 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.

What is the SMILES notation for 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?

The canonical SMILES for 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is C=CCn1c(Sc2ccc(C(F)(F)F)nn2)nnc1C1COc2ccccc2O1.

What is the InChIKey of 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?

The InChIKey is GQBJBPNGGOKPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-2-9-26-16(13-10-27-11-5-3-4-6-12(11)28-13)24-25-17(26)29-15-8-7-14(22-23-15)18(19,20)21/h2-8,13H,1,9-10H2.

What are the key properties of 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?

3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 421.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 133434129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).