2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one

C16H17ClN6O — CID 157046508

IUPAC2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCc1nnn(-c2ccc(Cl)cc2)c1Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C16H17ClN6O/c1-11-15(10-22-16(24)8-14(9-18-22)21(2)3)23(20-19-11)13-6-4-12(17)5-7-13/h4-9H,10H2,1-3H3
InChIKeyLXLXCBNXPVIACK-UHFFFAOYSA-N
MW344.81 g/mol
LogP1.90
Rot. Bonds4

About 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one

2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 157046508) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID157046508
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCc1nnn(-c2ccc(Cl)cc2)c1Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C16H17ClN6O/c1-11-15(10-22-16(24)8-14(9-18-22)21(2)3)23(20-19-11)13-6-4-12(17)5-7-13/h4-9H,10H2,1-3H3
InChIKeyLXLXCBNXPVIACK-UHFFFAOYSA-N
XLogP1.90
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one (CID 157046508) is 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one is Cc1nnn(-c2ccc(Cl)cc2)c1Cn1ncc(N(C)C)cc1=O.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is LXLXCBNXPVIACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-11-15(10-22-16(24)8-14(9-18-22)21(2)3)23(20-19-11)13-6-4-12(17)5-7-13/h4-9H,10H2,1-3H3.
What are the key properties of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one?
2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 344.81 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 157046508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).