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

C13H16F2N6OS — CID 171994975

IUPAC2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one
SMILESCc1nsc(N2CCN(c3cnn(CC(F)F)c(=O)c3)CC2)n1
InChIInChI=1S/C13H16F2N6OS/c1-9-17-13(23-18-9)20-4-2-19(3-5-20)10-6-12(22)21(16-7-10)8-11(14)15/h6-7,11H,2-5,8H2,1H3
InChIKeyQRGXYQPAVLBSOT-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.99
Rot. Bonds4

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

2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 171994975) has the molecular formula C13H16F2N6OS and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID171994975
Molecular FormulaC13H16F2N6OS
Molecular Weight342.38 g/mol
Exact Mass342.11
IUPAC Name2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one
SMILESCc1nsc(N2CCN(c3cnn(CC(F)F)c(=O)c3)CC2)n1
InChIInChI=1S/C13H16F2N6OS/c1-9-17-13(23-18-9)20-4-2-19(3-5-20)10-6-12(22)21(16-7-10)8-11(14)15/h6-7,11H,2-5,8H2,1H3
InChIKeyQRGXYQPAVLBSOT-UHFFFAOYSA-N
XLogP0.99
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one (CID 171994975) is 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one is Cc1nsc(N2CCN(c3cnn(CC(F)F)c(=O)c3)CC2)n1.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is QRGXYQPAVLBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N6OS/c1-9-17-13(23-18-9)20-4-2-19(3-5-20)10-6-12(22)21(16-7-10)8-11(14)15/h6-7,11H,2-5,8H2,1H3.
What are the key properties of 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one?
2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 342.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 171994975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).