5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione

C10H4ClF3N6O2 — CID 71983548

IUPAC5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc3nnc(C(F)(F)F)n3n2)cc1Cl
InChIInChI=1S/C10H4ClF3N6O2/c11-4-3-19(9(22)15-7(4)21)6-2-1-5-16-17-8(10(12,13)14)20(5)18-6/h1-3H,(H,15,21,22)
InChIKeyPFTDIXVTZHDGBU-UHFFFAOYSA-N
MW332.63 g/mol
LogP0.64
Rot. Bonds1

About 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione

5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione (PubChem CID 71983548) has the molecular formula C10H4ClF3N6O2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione
PubChem CID71983548
Molecular FormulaC10H4ClF3N6O2
Molecular Weight332.63 g/mol
Exact Mass332.00
IUPAC Name5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc3nnc(C(F)(F)F)n3n2)cc1Cl
InChIInChI=1S/C10H4ClF3N6O2/c11-4-3-19(9(22)15-7(4)21)6-2-1-5-16-17-8(10(12,13)14)20(5)18-6/h1-3H,(H,15,21,22)
InChIKeyPFTDIXVTZHDGBU-UHFFFAOYSA-N
XLogP0.64
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione (CID 71983548) is 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc3nnc(C(F)(F)F)n3n2)cc1Cl.
What is the InChIKey of 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione?
The InChIKey is PFTDIXVTZHDGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N6O2/c11-4-3-19(9(22)15-7(4)21)6-2-1-5-16-17-8(10(12,13)14)20(5)18-6/h1-3H,(H,15,21,22).
What are the key properties of 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione?
5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione has a molecular weight of 332.63 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71983548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).