2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one

C13H19N7O — CID 171995056

IUPAC2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncnc1CN1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C13H19N7O/c1-17-12(14-10-16-17)9-19-3-5-20(6-4-19)11-7-13(21)18(2)15-8-11/h7-8,10H,3-6,9H2,1-2H3
InChIKeyOKUQQNMFHXQGMP-UHFFFAOYSA-N
MW289.34 g/mol
LogP-0.77
Rot. Bonds3

About 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one

2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 171995056) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID171995056
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncnc1CN1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C13H19N7O/c1-17-12(14-10-16-17)9-19-3-5-20(6-4-19)11-7-13(21)18(2)15-8-11/h7-8,10H,3-6,9H2,1-2H3
InChIKeyOKUQQNMFHXQGMP-UHFFFAOYSA-N
XLogP-0.77
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one (CID 171995056) is 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one is Cn1ncnc1CN1CCN(c2cnn(C)c(=O)c2)CC1.
What is the InChIKey of 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is OKUQQNMFHXQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O/c1-17-12(14-10-16-17)9-19-3-5-20(6-4-19)11-7-13(21)18(2)15-8-11/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 289.34 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 171995056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).