dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate

C14H15N3O5 — CID 82195000

IUPACdimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2nnc(CO)c2C)c1
InChIInChI=1S/C14H15N3O5/c1-8-12(7-18)15-16-17(8)11-5-9(13(19)21-2)4-10(6-11)14(20)22-3/h4-6,18H,7H2,1-3H3
InChIKeyQHLUFEQWTKNRBJ-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.64
Rot. Bonds4

About dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 82195000) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID82195000
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namedimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2nnc(CO)c2C)c1
InChIInChI=1S/C14H15N3O5/c1-8-12(7-18)15-16-17(8)11-5-9(13(19)21-2)4-10(6-11)14(20)22-3/h4-6,18H,7H2,1-3H3
InChIKeyQHLUFEQWTKNRBJ-UHFFFAOYSA-N
XLogP0.64
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate
CID 94971666
[1-(3-bromo-4-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 82199878
[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 112707778
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
CID 82200566
methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate
CID 82199813
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate (CID 82195000) is dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2nnc(CO)c2C)c1.
What is the InChIKey of dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is QHLUFEQWTKNRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-8-12(7-18)15-16-17(8)11-5-9(13(19)21-2)4-10(6-11)14(20)22-3/h4-6,18H,7H2,1-3H3.
What are the key properties of dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 305.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 82195000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).