dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate

C14H13N3O6 — CID 122241480

IUPACdimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2cc(C(=O)OC)nn2)c1
InChIInChI=1S/C14H13N3O6/c1-21-12(18)8-4-9(13(19)22-2)6-10(5-8)17-7-11(15-16-17)14(20)23-3/h4-7H,1-3H3
InChIKeyOYGFEMVJJLQTLW-UHFFFAOYSA-N
MW319.27 g/mol
LogP0.63
Rot. Bonds4

About dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate

dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate (PubChem CID 122241480) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
PubChem CID122241480
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Namedimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2cc(C(=O)OC)nn2)c1
InChIInChI=1S/C14H13N3O6/c1-21-12(18)8-4-9(13(19)22-2)6-10(5-8)17-7-11(15-16-17)14(20)23-3/h4-7H,1-3H3
InChIKeyOYGFEMVJJLQTLW-UHFFFAOYSA-N
XLogP0.63
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
methyl 3,5-bis[4-[(prop-2-ynylamino)methyl]triazol-1-yl]benzoate
CID 166852112
methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
methyl 1-pyridazin-3-yltriazole-4-carboxylate
CID 16727590
(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
CID 59910018
[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium
CID 59909908
methyl 1-[5-fluoro-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]triazole-4-carboxylate
CID 168867328
methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 99587320

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate (CID 122241480) is dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2cc(C(=O)OC)nn2)c1.
What is the InChIKey of dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate?
The InChIKey is OYGFEMVJJLQTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-21-12(18)8-4-9(13(19)22-2)6-10(5-8)17-7-11(15-16-17)14(20)23-3/h4-7H,1-3H3.
What are the key properties of dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate has a molecular weight of 319.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 122241480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).