7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one

C27H20Cl2F3N5O2 — CID 25024126

IUPAC7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
SMILESCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2nnc([C@H](C)O)n21
InChIInChI=1S/C27H20Cl2F3N5O2/c1-14-18(7-12-21(33-14)27(30,31)32)13-36-26(39)23(17-5-10-20(29)11-6-17)22(16-3-8-19(28)9-4-16)25-35-34-24(15(2)38)37(25)36/h3-12,15,38H,13H2,1-2H3/t15-/m0/s1
InChIKeyQYHMAPXPSRGZAE-HNNXBMFYSA-N
MW574.39 g/mol
LogP6.36
Rot. Bonds5

About 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one

7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one (PubChem CID 25024126) has the molecular formula C27H20Cl2F3N5O2 and a molecular weight of 574.39 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
PubChem CID25024126
Molecular FormulaC27H20Cl2F3N5O2
Molecular Weight574.39 g/mol
Exact Mass573.09
IUPAC Name7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
SMILESCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2nnc([C@H](C)O)n21
InChIInChI=1S/C27H20Cl2F3N5O2/c1-14-18(7-12-21(33-14)27(30,31)32)13-36-26(39)23(17-5-10-20(29)11-6-17)22(16-3-8-19(28)9-4-16)25-35-34-24(15(2)38)37(25)36/h3-12,15,38H,13H2,1-2H3/t15-/m0/s1
InChIKeyQYHMAPXPSRGZAE-HNNXBMFYSA-N
XLogP6.36
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.39
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one (CID 25024126) is 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one is Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2nnc([C@H](C)O)n21.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The InChIKey is QYHMAPXPSRGZAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H20Cl2F3N5O2/c1-14-18(7-12-21(33-14)27(30,31)32)13-36-26(39)23(17-5-10-20(29)11-6-17)22(16-3-8-19(28)9-4-16)25-35-34-24(15(2)38)37(25)36/h3-12,15,38H,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one has a molecular weight of 574.39 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-3-[(1S)-1-hydroxyethyl]-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one is sourced from PubChem (CID 25024126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).