3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine

C23H23F2N5O — CID 162723318

IUPAC3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine
SMILESC=CC/C=C\C=C(/C)c1ccc(OCc2c(C)nnn2-c2ccc(C(F)F)cc2)nn1
InChIInChI=1S/C23H23F2N5O/c1-4-5-6-7-8-16(2)20-13-14-22(28-27-20)31-15-21-17(3)26-29-30(21)19-11-9-18(10-12-19)23(24)25/h4,6-14,23H,1,5,15H2,2-3H3/b7-6-,16-8+
InChIKeyZOPMVRHHENDHBA-VZNCOVNJSA-N
MW423.47 g/mol
LogP5.42
Rot. Bonds9

About 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine

3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine (PubChem CID 162723318) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine.

Molecular Properties

Compound Name3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine
PubChem CID162723318
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine
SMILESC=CC/C=C\C=C(/C)c1ccc(OCc2c(C)nnn2-c2ccc(C(F)F)cc2)nn1
InChIInChI=1S/C23H23F2N5O/c1-4-5-6-7-8-16(2)20-13-14-22(28-27-20)31-15-21-17(3)26-29-30(21)19-11-9-18(10-12-19)23(24)25/h4,6-14,23H,1,5,15H2,2-3H3/b7-6-,16-8+
InChIKeyZOPMVRHHENDHBA-VZNCOVNJSA-N
XLogP5.42
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl isopropyl ether
CID 848995
US10071988, Example 113
CID 130309470
US10071988, Example 114
CID 130309472
US10071988, Example 430
CID 130309719
US10071988, Example 556
CID 130309826
US10071988, Example 560
CID 130309830
US20250136581, Example 13
CID 167438828
US20250136581, Example 24
CID 167438839
US20250136581, Example 57
CID 167438877
US20250136581, Example 171
CID 167438896
US20250136581, Example 23
CID 167438903
US20250136581, Example 85
CID 167438970

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine?
The IUPAC name of 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine (CID 162723318) is 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine.
What is the SMILES notation for 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine?
The canonical SMILES for 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine is C=CC/C=C\C=C(/C)c1ccc(OCc2c(C)nnn2-c2ccc(C(F)F)cc2)nn1.
What is the InChIKey of 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine?
The InChIKey is ZOPMVRHHENDHBA-VZNCOVNJSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-4-5-6-7-8-16(2)20-13-14-22(28-27-20)31-15-21-17(3)26-29-30(21)19-11-9-18(10-12-19)23(24)25/h4,6-14,23H,1,5,15H2,2-3H3/b7-6-,16-8+.
What are the key properties of 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine?
3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine has a molecular weight of 423.47 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]-6-[(2E,4Z)-octa-2,4,7-trien-2-yl]pyridazine is sourced from PubChem (CID 162723318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).