N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride

C8H12Cl3N4O3P — CID 136653763

IUPACN-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride
SMILESCC(=O)NC(C)c1nnc(C)[nH]c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H12N4O2.Cl3OP/c1-4(9-6(3)13)7-8(14)10-5(2)11-12-7;1-5(2,3)4/h4H,1-3H3,(H,9,13)(H,10,11,14);
InChIKeyHYUOYIVONGTOQO-UHFFFAOYSA-N
MW349.54 g/mol
LogP2.48
Rot. Bonds2

About N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride

N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride (PubChem CID 136653763) has the molecular formula C8H12Cl3N4O3P and a molecular weight of 349.54 g/mol. Its IUPAC name is N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride.

Molecular Properties

Compound NameN-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride
PubChem CID136653763
Molecular FormulaC8H12Cl3N4O3P
Molecular Weight349.54 g/mol
Exact Mass347.97
IUPAC NameN-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride
SMILESCC(=O)NC(C)c1nnc(C)[nH]c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H12N4O2.Cl3OP/c1-4(9-6(3)13)7-8(14)10-5(2)11-12-7;1-5(2,3)4/h4H,1-3H3,(H,9,13)(H,10,11,14);
InChIKeyHYUOYIVONGTOQO-UHFFFAOYSA-N
XLogP2.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride?
The IUPAC name of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride (CID 136653763) is N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride.
What is the SMILES notation for N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride?
The canonical SMILES for N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride is CC(=O)NC(C)c1nnc(C)[nH]c1=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride?
The InChIKey is HYUOYIVONGTOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2.Cl3OP/c1-4(9-6(3)13)7-8(14)10-5(2)11-12-7;1-5(2,3)4/h4H,1-3H3,(H,9,13)(H,10,11,14);.
What are the key properties of N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride?
N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride has a molecular weight of 349.54 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]acetamide;phosphoryl trichloride is sourced from PubChem (CID 136653763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).