dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate

C14H15N3O5 — CID 14223190

IUPACdimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(COCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C14H15N3O5/c1-20-13(18)11-12(14(19)21-2)17(16-15-11)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyLKYFNFXWWXOXSL-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.03
Rot. Bonds6

About dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate

dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate (PubChem CID 14223190) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
PubChem CID14223190
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namedimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(COCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C14H15N3O5/c1-20-13(18)11-12(14(19)21-2)17(16-15-11)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyLKYFNFXWWXOXSL-UHFFFAOYSA-N
XLogP1.03
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate
CID 101197728
dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927871
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
benzyl 1-(2-hydroxyethyl)-5-methyltriazole-4-carboxylate
CID 103114564
1-(phenylmethoxymethyl)benzotriazole
CID 3697434
benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate
CID 103114532
dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 122171962
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate (CID 14223190) is dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(COCc2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate?
The InChIKey is LKYFNFXWWXOXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-20-13(18)11-12(14(19)21-2)17(16-15-11)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate?
dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 14223190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).