2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid

C25H26ClN3O4 — CID 46831276

IUPAC2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3cccc(Cl)c3)nc2=O)CC1
InChIInChI=1S/C25H26ClN3O4/c26-21-8-4-7-20(13-21)23-24(19-5-2-1-3-6-19)28-29(25(32)27-23)14-17-9-11-18(12-10-17)15-33-16-22(30)31/h1-8,13,17-18H,9-12,14-16H2,(H,30,31)
InChIKeyTYIVBLXHCNPROI-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.53
Rot. Bonds8

About 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46831276) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46831276
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3cccc(Cl)c3)nc2=O)CC1
InChIInChI=1S/C25H26ClN3O4/c26-21-8-4-7-20(13-21)23-24(19-5-2-1-3-6-19)28-29(25(32)27-23)14-17-9-11-18(12-10-17)15-33-16-22(30)31/h1-8,13,17-18H,9-12,14-16H2,(H,30,31)
InChIKeyTYIVBLXHCNPROI-UHFFFAOYSA-N
XLogP4.53
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46831276) is 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cn2nc(-c3ccccc3)c(-c3cccc(Cl)c3)nc2=O)CC1.
What is the InChIKey of 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is TYIVBLXHCNPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c26-21-8-4-7-20(13-21)23-24(19-5-2-1-3-6-19)28-29(25(32)27-23)14-17-9-11-18(12-10-17)15-33-16-22(30)31/h1-8,13,17-18H,9-12,14-16H2,(H,30,31).
What are the key properties of 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 467.95 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(3-chlorophenyl)-3-oxo-6-phenyl-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46831276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).