[4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol

C12H12F3N7OS — CID 133384728

IUPAC[4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1Sc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H12F3N7OS/c1-2-5-21-8(6-23)17-19-11(21)24-9-4-3-7-16-18-10(12(13,14)15)22(7)20-9/h3-4,23H,2,5-6H2,1H3
InChIKeyRZMCWSMRVVUGCK-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.79
Rot. Bonds5

About [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol

[4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 133384728) has the molecular formula C12H12F3N7OS and a molecular weight of 359.34 g/mol. Its IUPAC name is [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol
PubChem CID133384728
Molecular FormulaC12H12F3N7OS
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name[4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1Sc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H12F3N7OS/c1-2-5-21-8(6-23)17-19-11(21)24-9-4-3-7-16-18-10(12(13,14)15)22(7)20-9/h3-4,23H,2,5-6H2,1H3
InChIKeyRZMCWSMRVVUGCK-UHFFFAOYSA-N
XLogP1.79
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol (CID 133384728) is [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1Sc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is RZMCWSMRVVUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N7OS/c1-2-5-21-8(6-23)17-19-11(21)24-9-4-3-7-16-18-10(12(13,14)15)22(7)20-9/h3-4,23H,2,5-6H2,1H3.
What are the key properties of [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol?
[4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 359.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 133384728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).