[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone

C29H23Cl2N5O2 — CID 11992152

IUPAC[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C29H23Cl2N5O2/c30-21-12-10-19(11-13-21)23-18-25-32-33-27(36(25)34-26(23)22-8-4-5-9-24(22)31)28(37)35-16-14-29(38,15-17-35)20-6-2-1-3-7-20/h1-13,18,38H,14-17H2
InChIKeyKOUULJZVDWVTLZ-UHFFFAOYSA-N
MW544.44 g/mol
LogP5.89
Rot. Bonds4

About [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone

[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (PubChem CID 11992152) has the molecular formula C29H23Cl2N5O2 and a molecular weight of 544.44 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
PubChem CID11992152
Molecular FormulaC29H23Cl2N5O2
Molecular Weight544.44 g/mol
Exact Mass543.12
IUPAC Name[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
SMILESO=C(c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C29H23Cl2N5O2/c30-21-12-10-19(11-13-21)23-18-25-32-33-27(36(25)34-26(23)22-8-4-5-9-24(22)31)28(37)35-16-14-29(38,15-17-35)20-6-2-1-3-7-20/h1-13,18,38H,14-17H2
InChIKeyKOUULJZVDWVTLZ-UHFFFAOYSA-N
XLogP5.89
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-Chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 10053204
1-[7-(2-Chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 11671172
6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-(4-(trifluoromethyl)benzyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
CID 11993598
1-[2-(2-Chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 57428594
4-(2-Chlorophenyl)-1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 59149744
1-[7-(2-Chlorophenyl)-8-(4-chlorophenyl)-4-methylpyrazolo[1,5-a][1,3,5]triazin-2-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 10460167
4-(2-Chlorophenyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 133538370
4-(2-Chlorophenyl)-1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 133538449
4-(4-Chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 155980437
1-{4-[3-(4-Chlorophenyl)-2-(2-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-ethanone
CID 10028110
4-Benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol
CID 10076038
4-Benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol
CID 11432731

Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (CID 11992152) is [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is O=C(c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
The InChIKey is KOUULJZVDWVTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O2/c30-21-12-10-19(11-13-21)23-18-25-32-33-27(36(25)34-26(23)22-8-4-5-9-24(22)31)28(37)35-16-14-29(38,15-17-35)20-6-2-1-3-7-20/h1-13,18,38H,14-17H2.
What are the key properties of [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone?
[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone has a molecular weight of 544.44 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 11992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).