3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline

C12H10ClN5 — CID 63724977

IUPAC3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
SMILESCc1ccc2nnc(-c3c(N)cccc3Cl)n2n1
InChIInChI=1S/C12H10ClN5/c1-7-5-6-10-15-16-12(18(10)17-7)11-8(13)3-2-4-9(11)14/h2-6H,14H2,1H3
InChIKeyZTHLMHSMYKIWST-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.34
Rot. Bonds1

About 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline

3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline (PubChem CID 63724977) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
PubChem CID63724977
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC Name3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
SMILESCc1ccc2nnc(-c3c(N)cccc3Cl)n2n1
InChIInChI=1S/C12H10ClN5/c1-7-5-6-10-15-16-12(18(10)17-7)11-8(13)3-2-4-9(11)14/h2-6H,14H2,1H3
InChIKeyZTHLMHSMYKIWST-UHFFFAOYSA-N
XLogP2.34
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
CID 55154565
3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 63723452
3-chloro-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 63724464
3-(2,6-dichlorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 674115
2-fluoro-5-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
CID 62043241
3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 63724131
5-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1H-1,2,4-triazol-3-amine
CID 62792687
3-chloro-2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
CID 65499273
(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine
CID 62043689
3-chloro-2-[1-[(4-methylphenyl)methyl]tetrazol-5-yl]aniline
CID 63663645
2-methyl-1-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-amine
CID 62042380
3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
CID 63663648

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The IUPAC name of 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline (CID 63724977) is 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline.
What is the SMILES notation for 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The canonical SMILES for 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline is Cc1ccc2nnc(-c3c(N)cccc3Cl)n2n1.
What is the InChIKey of 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The InChIKey is ZTHLMHSMYKIWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c1-7-5-6-10-15-16-12(18(10)17-7)11-8(13)3-2-4-9(11)14/h2-6H,14H2,1H3.
What are the key properties of 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline has a molecular weight of 259.70 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline is sourced from PubChem (CID 63724977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).