dimethyl 2-(1-phenyltriazol-4-yl)butanedioate

C14H15N3O4 — CID 15619010

IUPACdimethyl 2-(1-phenyltriazol-4-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H15N3O4/c1-20-13(18)8-11(14(19)21-2)12-9-17(16-15-12)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyWZNNYLQYODHCHZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.09
Rot. Bonds5

About dimethyl 2-(1-phenyltriazol-4-yl)butanedioate

dimethyl 2-(1-phenyltriazol-4-yl)butanedioate (PubChem CID 15619010) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is dimethyl 2-(1-phenyltriazol-4-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-phenyltriazol-4-yl)butanedioate
PubChem CID15619010
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namedimethyl 2-(1-phenyltriazol-4-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H15N3O4/c1-20-13(18)8-11(14(19)21-2)12-9-17(16-15-12)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyWZNNYLQYODHCHZ-UHFFFAOYSA-N
XLogP1.09
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-phenyltriazol-4-yl)butanedioate?
The IUPAC name of dimethyl 2-(1-phenyltriazol-4-yl)butanedioate (CID 15619010) is dimethyl 2-(1-phenyltriazol-4-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-phenyltriazol-4-yl)butanedioate?
The canonical SMILES for dimethyl 2-(1-phenyltriazol-4-yl)butanedioate is COC(=O)CC(C(=O)OC)c1cn(-c2ccccc2)nn1.
What is the InChIKey of dimethyl 2-(1-phenyltriazol-4-yl)butanedioate?
The InChIKey is WZNNYLQYODHCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-13(18)8-11(14(19)21-2)12-9-17(16-15-12)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of dimethyl 2-(1-phenyltriazol-4-yl)butanedioate?
dimethyl 2-(1-phenyltriazol-4-yl)butanedioate has a molecular weight of 289.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-phenyltriazol-4-yl)butanedioate is sourced from PubChem (CID 15619010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).