dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate

C16H16N4O4 — CID 166386482

IUPACdimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1cn(Cc2cccc(C#N)c2)nn1)C(=O)OC
InChIInChI=1S/C16H16N4O4/c1-23-15(21)14(16(22)24-2)7-13-10-20(19-18-13)9-12-5-3-4-11(6-12)8-17/h3-6,10,14H,7,9H2,1-2H3
InChIKeyYQEKNMDYLIPJSU-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.70
Rot. Bonds6

About dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate

dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate (PubChem CID 166386482) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
PubChem CID166386482
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namedimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1cn(Cc2cccc(C#N)c2)nn1)C(=O)OC
InChIInChI=1S/C16H16N4O4/c1-23-15(21)14(16(22)24-2)7-13-10-20(19-18-13)9-12-5-3-4-11(6-12)8-17/h3-6,10,14H,7,9H2,1-2H3
InChIKeyYQEKNMDYLIPJSU-UHFFFAOYSA-N
XLogP0.70
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407
methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate
CID 135256169
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile
CID 66268935
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
CID 170616018
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate (CID 166386482) is dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate is COC(=O)C(Cc1cn(Cc2cccc(C#N)c2)nn1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate?
The InChIKey is YQEKNMDYLIPJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-23-15(21)14(16(22)24-2)7-13-10-20(19-18-13)9-12-5-3-4-11(6-12)8-17/h3-6,10,14H,7,9H2,1-2H3.
What are the key properties of dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate?
dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate has a molecular weight of 328.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate is sourced from PubChem (CID 166386482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).