4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol

C17H15ClF3N5O — CID 59149744

IUPAC4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
SMILESOC1(c2ccccc2Cl)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C17H15ClF3N5O/c18-12-4-2-1-3-11(12)16(27)7-9-25(10-8-16)14-6-5-13-22-23-15(17(19,20)21)26(13)24-14/h1-6,27H,7-10H2
InChIKeyPYSGPHCOIICXFO-UHFFFAOYSA-N
MW397.79 g/mol
LogP3.28
Rot. Bonds2

About 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol

4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol (PubChem CID 59149744) has the molecular formula C17H15ClF3N5O and a molecular weight of 397.79 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
PubChem CID59149744
Molecular FormulaC17H15ClF3N5O
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
SMILESOC1(c2ccccc2Cl)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C17H15ClF3N5O/c18-12-4-2-1-3-11(12)16(27)7-9-25(10-8-16)14-6-5-13-22-23-15(17(19,20)21)26(13)24-14/h1-6,27H,7-10H2
InChIKeyPYSGPHCOIICXFO-UHFFFAOYSA-N
XLogP3.28
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
The IUPAC name of 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol (CID 59149744) is 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol.
What is the SMILES notation for 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
The canonical SMILES for 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol is OC1(c2ccccc2Cl)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
The InChIKey is PYSGPHCOIICXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O/c18-12-4-2-1-3-11(12)16(27)7-9-25(10-8-16)14-6-5-13-22-23-15(17(19,20)21)26(13)24-14/h1-6,27H,7-10H2.
What are the key properties of 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol?
4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol has a molecular weight of 397.79 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol is sourced from PubChem (CID 59149744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).