(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate

C24H23N3O5 — CID 172970042

IUPAC(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate
SMILESCC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)CN(C)C2=O
InChIInChI=1S/C24H23N3O5/c1-17(28)31-16-32-23-20(29)13-14-26-22(23)24(30)25(2)15-27(26)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,21H,15-16H2,1-2H3
InChIKeyGVJKZJHDYAQVBU-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.52
Rot. Bonds6

About (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate

(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate (PubChem CID 172970042) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate.

Molecular Properties

Compound Name(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate
PubChem CID172970042
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate
SMILESCC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)CN(C)C2=O
InChIInChI=1S/C24H23N3O5/c1-17(28)31-16-32-23-20(29)13-14-26-22(23)24(30)25(2)15-27(26)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,21H,15-16H2,1-2H3
InChIKeyGVJKZJHDYAQVBU-UHFFFAOYSA-N
XLogP2.52
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate?
The IUPAC name of (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate (CID 172970042) is (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate.
What is the SMILES notation for (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate?
The canonical SMILES for (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate is CC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)CN(C)C2=O.
What is the InChIKey of (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate?
The InChIKey is GVJKZJHDYAQVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-17(28)31-16-32-23-20(29)13-14-26-22(23)24(30)25(2)15-27(26)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,21H,15-16H2,1-2H3.
What are the key properties of (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate?
(1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate has a molecular weight of 433.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydryl-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl)oxymethyl acetate is sourced from PubChem (CID 172970042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).