dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H18N4O5 — CID 168632459

IUPACdimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3n[nH]c(C)n3)c2)COC1
InChIInChI=1S/C17H18N4O5/c1-10-18-15(20-19-10)11-5-4-6-12(7-11)21-9-26-8-13(16(22)24-2)14(21)17(23)25-3/h4-7H,8-9H2,1-3H3,(H,18,19,20)
InChIKeyIGYHLQRYLMUSKY-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.17
Rot. Bonds4

About dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632459) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632459
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Namedimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3n[nH]c(C)n3)c2)COC1
InChIInChI=1S/C17H18N4O5/c1-10-18-15(20-19-10)11-5-4-6-12(7-11)21-9-26-8-13(16(22)24-2)14(21)17(23)25-3/h4-7H,8-9H2,1-3H3,(H,18,19,20)
InChIKeyIGYHLQRYLMUSKY-UHFFFAOYSA-N
XLogP1.17
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[3-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634119
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
4-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]benzoic acid
CID 168633407
dimethyl 3-[3-(3-propan-2-yloxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635439
dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634838
dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635664
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid
CID 168634511
dimethyl 3-[3-(5-methyltetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632466
dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634726
dimethyl 3-(3-piperazin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633773
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632459) is dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3n[nH]c(C)n3)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is IGYHLQRYLMUSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-10-18-15(20-19-10)11-5-4-6-12(7-11)21-9-26-8-13(16(22)24-2)14(21)17(23)25-3/h4-7H,8-9H2,1-3H3,(H,18,19,20).
What are the key properties of dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).