6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one

C17H21N5O — CID 46703319

IUPAC6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one
SMILESCC(C)Cc1ccc(C2=NN(Cn3cncn3)C(=O)CC2)cc1
InChIInChI=1S/C17H21N5O/c1-13(2)9-14-3-5-15(6-4-14)16-7-8-17(23)22(20-16)12-21-11-18-10-19-21/h3-6,10-11,13H,7-9,12H2,1-2H3
InChIKeyNGEKICLPFBRFMZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.46
Rot. Bonds5

About 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one

6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one (PubChem CID 46703319) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one
PubChem CID46703319
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one
SMILESCC(C)Cc1ccc(C2=NN(Cn3cncn3)C(=O)CC2)cc1
InChIInChI=1S/C17H21N5O/c1-13(2)9-14-3-5-15(6-4-14)16-7-8-17(23)22(20-16)12-21-11-18-10-19-21/h3-6,10-11,13H,7-9,12H2,1-2H3
InChIKeyNGEKICLPFBRFMZ-UHFFFAOYSA-N
XLogP2.46
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one (CID 46703319) is 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one is CC(C)Cc1ccc(C2=NN(Cn3cncn3)C(=O)CC2)cc1.
What is the InChIKey of 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one?
The InChIKey is NGEKICLPFBRFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13(2)9-14-3-5-15(6-4-14)16-7-8-17(23)22(20-16)12-21-11-18-10-19-21/h3-6,10-11,13H,7-9,12H2,1-2H3.
What are the key properties of 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one?
6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one has a molecular weight of 311.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylpropyl)phenyl]-2-(1,2,4-triazol-1-ylmethyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 46703319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).