(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone

C17H18ClN7O2 — CID 119879800

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H18ClN7O2/c1-27-14-9-13(19)12(18)8-11(14)17(26)24-6-4-23(5-7-24)16-3-2-15-21-20-10-25(15)22-16/h2-3,8-10H,4-7,19H2,1H3
InChIKeyHIJPIYHEWWOAMX-UHFFFAOYSA-N
MW387.83 g/mol
LogP1.33
Rot. Bonds3

About (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone

(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone (PubChem CID 119879800) has the molecular formula C17H18ClN7O2 and a molecular weight of 387.83 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
PubChem CID119879800
Molecular FormulaC17H18ClN7O2
Molecular Weight387.83 g/mol
Exact Mass387.12
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H18ClN7O2/c1-27-14-9-13(19)12(18)8-11(14)17(26)24-6-4-23(5-7-24)16-3-2-15-21-20-10-25(15)22-16/h2-3,8-10H,4-7,19H2,1H3
InChIKeyHIJPIYHEWWOAMX-UHFFFAOYSA-N
XLogP1.33
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 119854137
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(3-aminophenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879787
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 119673070
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 119835219
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119864369
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857217
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10741078
(4-amino-5-chloro-2-methoxyphenyl)-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119725126

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone (CID 119879800) is (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone is COc1cc(N)c(Cl)cc1C(=O)N1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The InChIKey is HIJPIYHEWWOAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O2/c1-27-14-9-13(19)12(18)8-11(14)17(26)24-6-4-23(5-7-24)16-3-2-15-21-20-10-25(15)22-16/h2-3,8-10H,4-7,19H2,1H3.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
(4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone has a molecular weight of 387.83 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 119879800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).