5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole

C13H6F3N7S2 — CID 71579008

IUPAC5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccnc(Sc2ccc3nnc(-c4cncs4)n3n2)n1
InChIInChI=1S/C13H6F3N7S2/c14-13(15,16)8-3-4-18-12(19-8)25-10-2-1-9-20-21-11(23(9)22-10)7-5-17-6-24-7/h1-6H
InChIKeyNPUIWLGTCQPELK-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.21
Rot. Bonds3

About 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole

5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole (PubChem CID 71579008) has the molecular formula C13H6F3N7S2 and a molecular weight of 381.37 g/mol. Its IUPAC name is 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
PubChem CID71579008
Molecular FormulaC13H6F3N7S2
Molecular Weight381.37 g/mol
Exact Mass381.01
IUPAC Name5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccnc(Sc2ccc3nnc(-c4cncs4)n3n2)n1
InChIInChI=1S/C13H6F3N7S2/c14-13(15,16)8-3-4-18-12(19-8)25-10-2-1-9-20-21-11(23(9)22-10)7-5-17-6-24-7/h1-6H
InChIKeyNPUIWLGTCQPELK-UHFFFAOYSA-N
XLogP3.21
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole (CID 71579008) is 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole is FC(F)(F)c1ccnc(Sc2ccc3nnc(-c4cncs4)n3n2)n1.
What is the InChIKey of 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
The InChIKey is NPUIWLGTCQPELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N7S2/c14-13(15,16)8-3-4-18-12(19-8)25-10-2-1-9-20-21-11(23(9)22-10)7-5-17-6-24-7/h1-6H.
What are the key properties of 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole has a molecular weight of 381.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 71579008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).