6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide

C20H22FN7O2 — CID 163752942

IUPAC6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide
SMILESCc1nnn(-c2ccc(F)cc2)c1COc1ccc(/C(N)=N/C2CCOCC2)nn1
InChIInChI=1S/C20H22FN7O2/c1-13-18(28(27-24-13)16-4-2-14(21)3-5-16)12-30-19-7-6-17(25-26-19)20(22)23-15-8-10-29-11-9-15/h2-7,15H,8-12H2,1H3,(H2,22,23)
InChIKeyLRPIGURQNLENDU-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.97
Rot. Bonds6

About 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide

6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide (PubChem CID 163752942) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide
PubChem CID163752942
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide
SMILESCc1nnn(-c2ccc(F)cc2)c1COc1ccc(/C(N)=N/C2CCOCC2)nn1
InChIInChI=1S/C20H22FN7O2/c1-13-18(28(27-24-13)16-4-2-14(21)3-5-16)12-30-19-7-6-17(25-26-19)20(22)23-15-8-10-29-11-9-15/h2-7,15H,8-12H2,1H3,(H2,22,23)
InChIKeyLRPIGURQNLENDU-UHFFFAOYSA-N
XLogP1.97
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide?
The IUPAC name of 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide (CID 163752942) is 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide.
What is the SMILES notation for 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide?
The canonical SMILES for 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide is Cc1nnn(-c2ccc(F)cc2)c1COc1ccc(/C(N)=N/C2CCOCC2)nn1.
What is the InChIKey of 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide?
The InChIKey is LRPIGURQNLENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-13-18(28(27-24-13)16-4-2-14(21)3-5-16)12-30-19-7-6-17(25-26-19)20(22)23-15-8-10-29-11-9-15/h2-7,15H,8-12H2,1H3,(H2,22,23).
What are the key properties of 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide?
6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide has a molecular weight of 411.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-N'-(oxan-4-yl)pyridazine-3-carboximidamide is sourced from PubChem (CID 163752942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).