3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine

C13H18N6S — CID 133412698

IUPAC3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine
SMILESCSc1ccc(N2CCC(Cn3ccnn3)CC2)nn1
InChIInChI=1S/C13H18N6S/c1-20-13-3-2-12(15-16-13)18-7-4-11(5-8-18)10-19-9-6-14-17-19/h2-3,6,9,11H,4-5,7-8,10H2,1H3
InChIKeyCKKYMMUVWNWNCZ-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.71
Rot. Bonds4

About 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine

3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine (PubChem CID 133412698) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine.

Molecular Properties

Compound Name3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine
PubChem CID133412698
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine
SMILESCSc1ccc(N2CCC(Cn3ccnn3)CC2)nn1
InChIInChI=1S/C13H18N6S/c1-20-13-3-2-12(15-16-13)18-7-4-11(5-8-18)10-19-9-6-14-17-19/h2-3,6,9,11H,4-5,7-8,10H2,1H3
InChIKeyCKKYMMUVWNWNCZ-UHFFFAOYSA-N
XLogP1.71
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine?
The IUPAC name of 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine (CID 133412698) is 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine.
What is the SMILES notation for 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine?
The canonical SMILES for 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine is CSc1ccc(N2CCC(Cn3ccnn3)CC2)nn1.
What is the InChIKey of 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine?
The InChIKey is CKKYMMUVWNWNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-20-13-3-2-12(15-16-13)18-7-4-11(5-8-18)10-19-9-6-14-17-19/h2-3,6,9,11H,4-5,7-8,10H2,1H3.
What are the key properties of 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine?
3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine has a molecular weight of 290.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine is sourced from PubChem (CID 133412698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).