6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C13H14F2N8S — CID 133426516

IUPAC6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3nnnn3C3CCCCC3)nn12
InChIInChI=1S/C13H14F2N8S/c14-11(15)12-17-16-9-6-7-10(19-23(9)12)24-13-18-20-21-22(13)8-4-2-1-3-5-8/h6-8,11H,1-5H2
InChIKeyRVWZLLLKHVWRDR-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.70
Rot. Bonds4

About 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133426516) has the molecular formula C13H14F2N8S and a molecular weight of 352.37 g/mol. Its IUPAC name is 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133426516
Molecular FormulaC13H14F2N8S
Molecular Weight352.37 g/mol
Exact Mass352.10
IUPAC Name6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3nnnn3C3CCCCC3)nn12
InChIInChI=1S/C13H14F2N8S/c14-11(15)12-17-16-9-6-7-10(19-23(9)12)24-13-18-20-21-22(13)8-4-2-1-3-5-8/h6-8,11H,1-5H2
InChIKeyRVWZLLLKHVWRDR-UHFFFAOYSA-N
XLogP2.70
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133426516) is 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(Sc3nnnn3C3CCCCC3)nn12.
What is the InChIKey of 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RVWZLLLKHVWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N8S/c14-11(15)12-17-16-9-6-7-10(19-23(9)12)24-13-18-20-21-22(13)8-4-2-1-3-5-8/h6-8,11H,1-5H2.
What are the key properties of 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 352.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133426516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).