4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one

C10H7F3N6OS — CID 103775109

IUPAC4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc3nnc(C(F)(F)F)n3n2)cs1
InChIInChI=1S/C10H7F3N6OS/c11-10(12,13)8-17-16-7-2-1-6(18-19(7)8)14-3-5-4-21-9(20)15-5/h1-2,4H,3H2,(H,14,18)(H,15,20)
InChIKeyBMWHUPATEKZDJN-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.50
Rot. Bonds3

About 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 103775109) has the molecular formula C10H7F3N6OS and a molecular weight of 316.27 g/mol. Its IUPAC name is 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID103775109
Molecular FormulaC10H7F3N6OS
Molecular Weight316.27 g/mol
Exact Mass316.04
IUPAC Name4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc3nnc(C(F)(F)F)n3n2)cs1
InChIInChI=1S/C10H7F3N6OS/c11-10(12,13)8-17-16-7-2-1-6(18-19(7)8)14-3-5-4-21-9(20)15-5/h1-2,4H,3H2,(H,14,18)(H,15,20)
InChIKeyBMWHUPATEKZDJN-UHFFFAOYSA-N
XLogP1.50
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 103775109) is 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNc2ccc3nnc(C(F)(F)F)n3n2)cs1.
What is the InChIKey of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is BMWHUPATEKZDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N6OS/c11-10(12,13)8-17-16-7-2-1-6(18-19(7)8)14-3-5-4-21-9(20)15-5/h1-2,4H,3H2,(H,14,18)(H,15,20).
What are the key properties of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 316.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 103775109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).