dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate

C15H17N3O4 — CID 132562921

IUPACdimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1cn(Cc2ccccc2)nn1)C(=O)OC
InChIInChI=1S/C15H17N3O4/c1-21-14(19)13(15(20)22-2)8-12-10-18(17-16-12)9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyYKPYXFLWCHWYQM-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.83
Rot. Bonds6

About dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate

dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate (PubChem CID 132562921) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
PubChem CID132562921
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namedimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1cn(Cc2ccccc2)nn1)C(=O)OC
InChIInChI=1S/C15H17N3O4/c1-21-14(19)13(15(20)22-2)8-12-10-18(17-16-12)9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyYKPYXFLWCHWYQM-UHFFFAOYSA-N
XLogP0.83
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
CID 166386482
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
[(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate
CID 156599308
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
1,4-dibenzyltriazole
CID 56663361
2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
CID 112718418
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate (CID 132562921) is dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate is COC(=O)C(Cc1cn(Cc2ccccc2)nn1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate?
The InChIKey is YKPYXFLWCHWYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-21-14(19)13(15(20)22-2)8-12-10-18(17-16-12)9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate?
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate has a molecular weight of 303.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate is sourced from PubChem (CID 132562921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).