(1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine

C13H11Cl2N5 — CID 99982075

IUPAC(1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
SMILESC[C@H](N)c1nnc2ccc(-c3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C13H11Cl2N5/c1-7(16)13-18-17-12-5-4-11(19-20(12)13)9-3-2-8(14)6-10(9)15/h2-7H,16H2,1H3/t7-/m0/s1
InChIKeyUDGFLLCZFMAUOF-ZETCQYMHSA-N
MW308.17 g/mol
LogP3.12
Rot. Bonds2

About (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine

(1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine (PubChem CID 99982075) has the molecular formula C13H11Cl2N5 and a molecular weight of 308.17 g/mol. Its IUPAC name is (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
PubChem CID99982075
Molecular FormulaC13H11Cl2N5
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name(1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
SMILESC[C@H](N)c1nnc2ccc(-c3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C13H11Cl2N5/c1-7(16)13-18-17-12-5-4-11(19-20(12)13)9-3-2-8(14)6-10(9)15/h2-7H,16H2,1H3/t7-/m0/s1
InChIKeyUDGFLLCZFMAUOF-ZETCQYMHSA-N
XLogP3.12
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
CID 94781728
(1R)-1-[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-amine
CID 99982532
1-[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
CID 82167159
1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
CID 102567904
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 83870127
6-chloro-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 39732405
1-[2-(2,4-dichlorophenyl)-1H-imidazol-5-yl]ethanamine
CID 82463550
7-chloro-2-(2,4-dichlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 140990710
N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39337173
(1R)-1-[6-(2,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-amine
CID 99982580
2-methyl-1-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-amine
CID 62042380
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
CID 54758434

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
The IUPAC name of (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine (CID 99982075) is (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine is C[C@H](N)c1nnc2ccc(-c3ccc(Cl)cc3Cl)nn12.
What is the InChIKey of (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
The InChIKey is UDGFLLCZFMAUOF-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11Cl2N5/c1-7(16)13-18-17-12-5-4-11(19-20(12)13)9-3-2-8(14)6-10(9)15/h2-7H,16H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
(1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine has a molecular weight of 308.17 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine is sourced from PubChem (CID 99982075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).