bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate

C25H26N6O4 — CID 70688213

IUPACbis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate
SMILESO=C(CC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C25H26N6O4/c32-24(34-18-22-16-30(28-26-22)13-11-20-7-3-1-4-8-20)15-25(33)35-19-23-17-31(29-27-23)14-12-21-9-5-2-6-10-21/h1-10,16-17H,11-15,18-19H2
InChIKeyAKZMLSIXSJFZBB-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.53
Rot. Bonds12

About bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate

bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate (PubChem CID 70688213) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate.

Molecular Properties

Compound Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate
PubChem CID70688213
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Namebis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate
SMILESO=C(CC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C25H26N6O4/c32-24(34-18-22-16-30(28-26-22)13-11-20-7-3-1-4-8-20)15-25(33)35-19-23-17-31(29-27-23)14-12-21-9-5-2-6-10-21/h1-10,16-17H,11-15,18-19H2
InChIKeyAKZMLSIXSJFZBB-UHFFFAOYSA-N
XLogP2.53
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
2-amino-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
CID 114778162
[1-(3-phenylpropyl)triazol-4-yl]methanol
CID 62401838
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine
CID 62444449
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
N-benzyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055260
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578

Frequently Asked Questions

What is the IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate?
The IUPAC name of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate (CID 70688213) is bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate.
What is the SMILES notation for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate?
The canonical SMILES for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate is O=C(CC(=O)OCc1cn(CCc2ccccc2)nn1)OCc1cn(CCc2ccccc2)nn1.
What is the InChIKey of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate?
The InChIKey is AKZMLSIXSJFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c32-24(34-18-22-16-30(28-26-22)13-11-20-7-3-1-4-8-20)15-25(33)35-19-23-17-31(29-27-23)14-12-21-9-5-2-6-10-21/h1-10,16-17H,11-15,18-19H2.
What are the key properties of bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate?
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate has a molecular weight of 474.52 g/mol, XLogP of 2.53, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate is sourced from PubChem (CID 70688213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).