2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C27H21Cl2N5O4 — CID 170046417

IUPAC2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCN(CCc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C=O)Cc1ccccc1
InChIInChI=1S/C27H21Cl2N5O4/c1-33(15-17-5-3-2-4-6-17)10-9-18-11-21(8-7-19(18)16-35)38-25-22(28)12-20(13-23(25)29)34-27(37)31-26(36)24(14-30)32-34/h2-8,11-13,16H,9-10,15H2,1H3,(H,31,36,37)
InChIKeyARGHNBAESBATGE-UHFFFAOYSA-N
MW550.40 g/mol
LogP4.38
Rot. Bonds9

About 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170046417) has the molecular formula C27H21Cl2N5O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170046417
Molecular FormulaC27H21Cl2N5O4
Molecular Weight550.40 g/mol
Exact Mass549.10
IUPAC Name2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCN(CCc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C=O)Cc1ccccc1
InChIInChI=1S/C27H21Cl2N5O4/c1-33(15-17-5-3-2-4-6-17)10-9-18-11-21(8-7-19(18)16-35)38-25-22(28)12-20(13-23(25)29)34-27(37)31-26(36)24(14-30)32-34/h2-8,11-13,16H,9-10,15H2,1H3,(H,31,36,37)
InChIKeyARGHNBAESBATGE-UHFFFAOYSA-N
XLogP4.38
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170046417) is 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CN(CCc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ARGHNBAESBATGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O4/c1-33(15-17-5-3-2-4-6-17)10-9-18-11-21(8-7-19(18)16-35)38-25-22(28)12-20(13-23(25)29)34-27(37)31-26(36)24(14-30)32-34/h2-8,11-13,16H,9-10,15H2,1H3,(H,31,36,37).
What are the key properties of 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 550.40 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170046417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).