6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine

C9H9ClF3N5 — CID 86650801

IUPAC6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
SMILESCc1c(Cl)nn2c(NCC(F)(F)F)nnc2c1C
InChIInChI=1S/C9H9ClF3N5/c1-4-5(2)7-15-16-8(14-3-9(11,12)13)18(7)17-6(4)10/h3H2,1-2H3,(H,14,16)
InChIKeyQDUFFQAKWVSCOA-UHFFFAOYSA-N
MW279.65 g/mol
LogP2.37
Rot. Bonds2

About 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine

6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine (PubChem CID 86650801) has the molecular formula C9H9ClF3N5 and a molecular weight of 279.65 g/mol. Its IUPAC name is 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
PubChem CID86650801
Molecular FormulaC9H9ClF3N5
Molecular Weight279.65 g/mol
Exact Mass279.05
IUPAC Name6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
SMILESCc1c(Cl)nn2c(NCC(F)(F)F)nnc2c1C
InChIInChI=1S/C9H9ClF3N5/c1-4-5(2)7-15-16-8(14-3-9(11,12)13)18(7)17-6(4)10/h3H2,1-2H3,(H,14,16)
InChIKeyQDUFFQAKWVSCOA-UHFFFAOYSA-N
XLogP2.37
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The IUPAC name of 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine (CID 86650801) is 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine.
What is the SMILES notation for 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The canonical SMILES for 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine is Cc1c(Cl)nn2c(NCC(F)(F)F)nnc2c1C.
What is the InChIKey of 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The InChIKey is QDUFFQAKWVSCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N5/c1-4-5(2)7-15-16-8(14-3-9(11,12)13)18(7)17-6(4)10/h3H2,1-2H3,(H,14,16).
What are the key properties of 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine has a molecular weight of 279.65 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7,8-dimethyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-amine is sourced from PubChem (CID 86650801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).