diethyl 2-(1-benzyltriazol-4-yl)propanedioate

C16H19N3O4 — CID 134946268

IUPACdiethyl 2-(1-benzyltriazol-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H19N3O4/c1-3-22-15(20)14(16(21)23-4-2)13-11-19(18-17-13)10-12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3
InChIKeyHMWSPARRBANODU-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.54
Rot. Bonds7

About diethyl 2-(1-benzyltriazol-4-yl)propanedioate

diethyl 2-(1-benzyltriazol-4-yl)propanedioate (PubChem CID 134946268) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is diethyl 2-(1-benzyltriazol-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-benzyltriazol-4-yl)propanedioate
PubChem CID134946268
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namediethyl 2-(1-benzyltriazol-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H19N3O4/c1-3-22-15(20)14(16(21)23-4-2)13-11-19(18-17-13)10-12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3
InChIKeyHMWSPARRBANODU-UHFFFAOYSA-N
XLogP1.54
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.54
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

(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate
CID 122227884
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
CID 175127031
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
1-benzyltriazole-4-carbonyl chloride
CID 87720228
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
CID 132585364

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-benzyltriazol-4-yl)propanedioate?
The IUPAC name of diethyl 2-(1-benzyltriazol-4-yl)propanedioate (CID 134946268) is diethyl 2-(1-benzyltriazol-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-benzyltriazol-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-benzyltriazol-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of diethyl 2-(1-benzyltriazol-4-yl)propanedioate?
The InChIKey is HMWSPARRBANODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-22-15(20)14(16(21)23-4-2)13-11-19(18-17-13)10-12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-(1-benzyltriazol-4-yl)propanedioate?
diethyl 2-(1-benzyltriazol-4-yl)propanedioate has a molecular weight of 317.35 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-benzyltriazol-4-yl)propanedioate is sourced from PubChem (CID 134946268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).