4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione

C16H19N3O5 — CID 59496107

IUPAC4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione
SMILESCOC(CCn1nc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C16H19N3O5/c1-11-14(20)19(15(21)12-7-5-4-6-8-12)16(22)18(17-11)10-9-13(23-2)24-3/h4-8,13H,9-10H2,1-3H3
InChIKeyFDEUZCDDHMDVKS-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.41
Rot. Bonds6

About 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione

4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 59496107) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione
PubChem CID59496107
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione
SMILESCOC(CCn1nc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C16H19N3O5/c1-11-14(20)19(15(21)12-7-5-4-6-8-12)16(22)18(17-11)10-9-13(23-2)24-3/h4-8,13H,9-10H2,1-3H3
InChIKeyFDEUZCDDHMDVKS-UHFFFAOYSA-N
XLogP0.41
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione (CID 59496107) is 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione is COC(CCn1nc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OC.
What is the InChIKey of 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is FDEUZCDDHMDVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-11-14(20)19(15(21)12-7-5-4-6-8-12)16(22)18(17-11)10-9-13(23-2)24-3/h4-8,13H,9-10H2,1-3H3.
What are the key properties of 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione?
4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 333.34 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-(3,3-dimethoxypropyl)-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 59496107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).