5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C32H47N3O4 — CID 100959968

IUPAC5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC1CCC(C(C)C)C(OC2C=CC(OC3CC(C)CCC3C(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)C1
InChIInChI=1S/C32H47N3O4/c1-20(2)25-14-12-22(5)18-27(25)38-29-16-17-30(39-28-19-23(6)13-15-26(28)21(3)4)35-32(37)33(31(36)34(29)35)24-10-8-7-9-11-24/h7-11,16-17,20-23,25-30H,12-15,18-19H2,1-6H3
InChIKeyLXSGSHUFTHMOIE-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.32
Rot. Bonds7

About 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 100959968) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID100959968
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Name5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC1CCC(C(C)C)C(OC2C=CC(OC3CC(C)CCC3C(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)C1
InChIInChI=1S/C32H47N3O4/c1-20(2)25-14-12-22(5)18-27(25)38-29-16-17-30(39-28-19-23(6)13-15-26(28)21(3)4)35-32(37)33(31(36)34(29)35)24-10-8-7-9-11-24/h7-11,16-17,20-23,25-30H,12-15,18-19H2,1-6H3
InChIKeyLXSGSHUFTHMOIE-UHFFFAOYSA-N
XLogP6.32
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 100959968) is 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is CC1CCC(C(C)C)C(OC2C=CC(OC3CC(C)CCC3C(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)C1.
What is the InChIKey of 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is LXSGSHUFTHMOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-20(2)25-14-12-22(5)18-27(25)38-29-16-17-30(39-28-19-23(6)13-15-26(28)21(3)4)35-32(37)33(31(36)34(29)35)24-10-8-7-9-11-24/h7-11,16-17,20-23,25-30H,12-15,18-19H2,1-6H3.
What are the key properties of 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 537.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 100959968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).