6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C14H14ClN5O — CID 66282290

IUPAC6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NC(CCl)Cc3ccccc3)nn12
InChIInChI=1S/C14H14ClN5O/c15-9-11(8-10-4-2-1-3-5-10)16-12-6-7-13-17-18-14(21)20(13)19-12/h1-7,11H,8-9H2,(H,16,19)(H,18,21)
InChIKeyBAANEJKCEAZCLB-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.68
Rot. Bonds5

About 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66282290) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66282290
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NC(CCl)Cc3ccccc3)nn12
InChIInChI=1S/C14H14ClN5O/c15-9-11(8-10-4-2-1-3-5-10)16-12-6-7-13-17-18-14(21)20(13)19-12/h1-7,11H,8-9H2,(H,16,19)(H,18,21)
InChIKeyBAANEJKCEAZCLB-UHFFFAOYSA-N
XLogP1.68
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-phenylethylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66283792
6-(4-methylpentan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66283010
6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 113457873
6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 114208142
6-[(1-hydroxy-4-methylpentan-3-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 103757099
6-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66282431
5-bromo-N-(1-chloro-3-phenylpropan-2-yl)pyridin-2-amine
CID 65029483
6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 114164358
6-[[2-methyl-3-(methylamino)propyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 113282677
6-(3-hydroxybutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 21494313
6-[2-(4-aminophenyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66284020
2,2-dimethyl-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propanamide
CID 103755915

Frequently Asked Questions

What is the IUPAC name of 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66282290) is 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NC(CCl)Cc3ccccc3)nn12.
What is the InChIKey of 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is BAANEJKCEAZCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-9-11(8-10-4-2-1-3-5-10)16-12-6-7-13-17-18-14(21)20(13)19-12/h1-7,11H,8-9H2,(H,16,19)(H,18,21).
What are the key properties of 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 303.75 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-chloro-3-phenylpropan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66282290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).