3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine

C20H17F2N7OS — CID 162723285

IUPAC3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine
SMILESCSc1ccc(-c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cn3)nn2)cn1
InChIInChI=1S/C20H17F2N7OS/c1-12-16(29(28-25-12)17-6-3-14(10-23-17)20(21)22)11-30-18-7-5-15(26-27-18)13-4-8-19(31-2)24-9-13/h3-10,20H,11H2,1-2H3
InChIKeyCPVJOYRXRPDYRI-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.06
Rot. Bonds7

About 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine

3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine (PubChem CID 162723285) has the molecular formula C20H17F2N7OS and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine.

Molecular Properties

Compound Name3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine
PubChem CID162723285
Molecular FormulaC20H17F2N7OS
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine
SMILESCSc1ccc(-c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cn3)nn2)cn1
InChIInChI=1S/C20H17F2N7OS/c1-12-16(29(28-25-12)17-6-3-14(10-23-17)20(21)22)11-30-18-7-5-15(26-27-18)13-4-8-19(31-2)24-9-13/h3-10,20H,11H2,1-2H3
InChIKeyCPVJOYRXRPDYRI-UHFFFAOYSA-N
XLogP4.06
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine?
The IUPAC name of 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine (CID 162723285) is 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine.
What is the SMILES notation for 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine?
The canonical SMILES for 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine is CSc1ccc(-c2ccc(OCc3c(C)nnn3-c3ccc(C(F)F)cn3)nn2)cn1.
What is the InChIKey of 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine?
The InChIKey is CPVJOYRXRPDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7OS/c1-12-16(29(28-25-12)17-6-3-14(10-23-17)20(21)22)11-30-18-7-5-15(26-27-18)13-4-8-19(31-2)24-9-13/h3-10,20H,11H2,1-2H3.
What are the key properties of 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine?
3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine has a molecular weight of 441.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(difluoromethyl)-2-pyridinyl]-5-methyltriazol-4-yl]methoxy]-6-(6-methylsulfanyl-3-pyridinyl)pyridazine is sourced from PubChem (CID 162723285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).