dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate

C16H18N4O4 — CID 168569780

IUPACdimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
SMILESCCc1nc(-c2cccc(N/C(=C/C(=O)OC)C(=O)OC)c2)n[nH]1
InChIInChI=1S/C16H18N4O4/c1-4-13-18-15(20-19-13)10-6-5-7-11(8-10)17-12(16(22)24-3)9-14(21)23-2/h5-9,17H,4H2,1-3H3,(H,18,19,20)/b12-9+
InChIKeyFUPBBMVJLWSUHA-FMIVXFBMSA-N
MW330.34 g/mol
LogP1.68
Rot. Bonds6

About dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate (PubChem CID 168569780) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
PubChem CID168569780
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namedimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
SMILESCCc1nc(-c2cccc(N/C(=C/C(=O)OC)C(=O)OC)c2)n[nH]1
InChIInChI=1S/C16H18N4O4/c1-4-13-18-15(20-19-13)10-6-5-7-11(8-10)17-12(16(22)24-3)9-14(21)23-2/h5-9,17H,4H2,1-3H3,(H,18,19,20)/b12-9+
InChIKeyFUPBBMVJLWSUHA-FMIVXFBMSA-N
XLogP1.68
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568180
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-(6-chloroimidazo[1,2-a]pyridin-2-yl)anilino]but-2-enedioate
CID 168567257
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
CID 168568284
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171712061

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate (CID 168569780) is dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate is CCc1nc(-c2cccc(N/C(=C/C(=O)OC)C(=O)OC)c2)n[nH]1.
What is the InChIKey of dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
The InChIKey is FUPBBMVJLWSUHA-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-4-13-18-15(20-19-13)10-6-5-7-11(8-10)17-12(16(22)24-3)9-14(21)23-2/h5-9,17H,4H2,1-3H3,(H,18,19,20)/b12-9+.
What are the key properties of dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate has a molecular weight of 330.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168569780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).