N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C12H9BrF3N5S — CID 51301152

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(Cc1ccc(Br)s1)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H9BrF3N5S/c1-20(6-7-2-3-8(13)22-7)10-5-4-9-17-18-11(12(14,15)16)21(9)19-10/h2-5H,6H2,1H3
InChIKeyPUWSIDHODZAALL-UHFFFAOYSA-N
MW392.20 g/mol
LogP3.60
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 51301152) has the molecular formula C12H9BrF3N5S and a molecular weight of 392.20 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID51301152
Molecular FormulaC12H9BrF3N5S
Molecular Weight392.20 g/mol
Exact Mass390.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(Cc1ccc(Br)s1)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H9BrF3N5S/c1-20(6-7-2-3-8(13)22-7)10-5-4-9-17-18-11(12(14,15)16)21(9)19-10/h2-5H,6H2,1H3
InChIKeyPUWSIDHODZAALL-UHFFFAOYSA-N
XLogP3.60
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 51301152) is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(Cc1ccc(Br)s1)c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PUWSIDHODZAALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N5S/c1-20(6-7-2-3-8(13)22-7)10-5-4-9-17-18-11(12(14,15)16)21(9)19-10/h2-5H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 392.20 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 51301152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).