diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate

C16H17N3O4 — CID 3767571

IUPACdiethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-n2cncn2)cc1)C(=O)OCC
InChIInChI=1S/C16H17N3O4/c1-3-22-15(20)14(16(21)23-4-2)9-12-5-7-13(8-6-12)19-11-17-10-18-19/h5-11H,3-4H2,1-2H3
InChIKeyYTDXXHUOKUOWEB-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.78
Rot. Bonds6

About diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate

diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate (PubChem CID 3767571) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate
PubChem CID3767571
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namediethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-n2cncn2)cc1)C(=O)OCC
InChIInChI=1S/C16H17N3O4/c1-3-22-15(20)14(16(21)23-4-2)9-12-5-7-13(8-6-12)19-11-17-10-18-19/h5-11H,3-4H2,1-2H3
InChIKeyYTDXXHUOKUOWEB-UHFFFAOYSA-N
XLogP1.78
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate (CID 3767571) is diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(-n2cncn2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate?
The InChIKey is YTDXXHUOKUOWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-22-15(20)14(16(21)23-4-2)9-12-5-7-13(8-6-12)19-11-17-10-18-19/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate?
diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate has a molecular weight of 315.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]propanedioate is sourced from PubChem (CID 3767571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).