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

C14H19F2N7O — CID 172881032

IUPAC2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncnc1CN1CCN(c2cnn(CC(F)F)c(=O)c2)CC1
InChIInChI=1S/C14H19F2N7O/c1-20-13(17-10-19-20)9-21-2-4-22(5-3-21)11-6-14(24)23(18-7-11)8-12(15)16/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyOEMZIQDMTACZEE-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.04
Rot. Bonds5

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

2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 172881032) has the molecular formula C14H19F2N7O and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID172881032
Molecular FormulaC14H19F2N7O
Molecular Weight339.35 g/mol
Exact Mass339.16
IUPAC Name2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncnc1CN1CCN(c2cnn(CC(F)F)c(=O)c2)CC1
InChIInChI=1S/C14H19F2N7O/c1-20-13(17-10-19-20)9-21-2-4-22(5-3-21)11-6-14(24)23(18-7-11)8-12(15)16/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyOEMZIQDMTACZEE-UHFFFAOYSA-N
XLogP-0.04
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.04
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-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one (CID 172881032) is 2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one is Cn1ncnc1CN1CCN(c2cnn(CC(F)F)c(=O)c2)CC1.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is OEMZIQDMTACZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N7O/c1-20-13(17-10-19-20)9-21-2-4-22(5-3-21)11-6-14(24)23(18-7-11)8-12(15)16/h6-7,10,12H,2-5,8-9H2,1H3.
What are the key properties of 2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
2-(2,2-difluoroethyl)-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 339.35 g/mol, XLogP of -0.04, 5 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-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 172881032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).