2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide

C19H16Cl2N4O4 — CID 87998765

IUPAC2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)C(Cl)(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H16Cl2N4O4/c1-24(29-2)17(27)19(21,12-3-7-14(20)8-4-12)13-5-9-15(10-6-13)25-18(28)23-16(26)11-22-25/h3-11H,1-2H3,(H,23,26,28)
InChIKeyUKTRJNIUNPOPMM-UHFFFAOYSA-N
MW435.27 g/mol
LogP2.08
Rot. Bonds5

About 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide

2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide (PubChem CID 87998765) has the molecular formula C19H16Cl2N4O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide
PubChem CID87998765
Molecular FormulaC19H16Cl2N4O4
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)C(Cl)(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H16Cl2N4O4/c1-24(29-2)17(27)19(21,12-3-7-14(20)8-4-12)13-5-9-15(10-6-13)25-18(28)23-16(26)11-22-25/h3-11H,1-2H3,(H,23,26,28)
InChIKeyUKTRJNIUNPOPMM-UHFFFAOYSA-N
XLogP2.08
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide (CID 87998765) is 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide is CON(C)C(=O)C(Cl)(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide?
The InChIKey is UKTRJNIUNPOPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4/c1-24(29-2)17(27)19(21,12-3-7-14(20)8-4-12)13-5-9-15(10-6-13)25-18(28)23-16(26)11-22-25/h3-11H,1-2H3,(H,23,26,28).
What are the key properties of 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide?
2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide has a molecular weight of 435.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 87998765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).