dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate

C14H14N4O4 — CID 168566804

IUPACdimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-n2ccnn2)cc1)C(=O)OC
InChIInChI=1S/C14H14N4O4/c1-21-13(19)9-12(14(20)22-2)16-10-3-5-11(6-4-10)18-8-7-15-17-18/h3-9,16H,1-2H3/b12-9+
InChIKeyOCPFWRQYCSVLGR-FMIVXFBMSA-N
MW302.29 g/mol
LogP0.91
Rot. Bonds5

About dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate

dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate (PubChem CID 168566804) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate
PubChem CID168566804
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Namedimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-n2ccnn2)cc1)C(=O)OC
InChIInChI=1S/C14H14N4O4/c1-21-13(19)9-12(14(20)22-2)16-10-3-5-11(6-4-10)18-8-7-15-17-18/h3-9,16H,1-2H3/b12-9+
InChIKeyOCPFWRQYCSVLGR-FMIVXFBMSA-N
XLogP0.91
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate (CID 168566804) is dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(-n2ccnn2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate?
The InChIKey is OCPFWRQYCSVLGR-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-21-13(19)9-12(14(20)22-2)16-10-3-5-11(6-4-10)18-8-7-15-17-18/h3-9,16H,1-2H3/b12-9+.
What are the key properties of dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate has a molecular weight of 302.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168566804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).