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

C14H17ClF3N7O — CID 171999391

IUPAC4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCn1ncnc1CN1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C14H17ClF3N7O/c1-22-11(19-9-21-22)7-23-2-4-24(5-3-23)10-6-20-25(8-14(16,17)18)13(26)12(10)15/h6,9H,2-5,7-8H2,1H3
InChIKeyLRJAZNABZARZSN-UHFFFAOYSA-N
MW391.79 g/mol
LogP0.91
Rot. Bonds4

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

4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 171999391) has the molecular formula C14H17ClF3N7O and a molecular weight of 391.79 g/mol. Its IUPAC name is 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID171999391
Molecular FormulaC14H17ClF3N7O
Molecular Weight391.79 g/mol
Exact Mass391.11
IUPAC Name4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCn1ncnc1CN1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C14H17ClF3N7O/c1-22-11(19-9-21-22)7-23-2-4-24(5-3-23)10-6-20-25(8-14(16,17)18)13(26)12(10)15/h6,9H,2-5,7-8H2,1H3
InChIKeyLRJAZNABZARZSN-UHFFFAOYSA-N
XLogP0.91
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 171999391) is 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is Cn1ncnc1CN1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is LRJAZNABZARZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N7O/c1-22-11(19-9-21-22)7-23-2-4-24(5-3-23)10-6-20-25(8-14(16,17)18)13(26)12(10)15/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 391.79 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 171999391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).