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

C15H16N4O4 — CID 168566319

IUPACdimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-c2nncn2C)cc1)C(=O)OC
InChIInChI=1S/C15H16N4O4/c1-19-9-16-18-14(19)10-4-6-11(7-5-10)17-12(15(21)23-3)8-13(20)22-2/h4-9,17H,1-3H3/b12-8+
InChIKeyQXDDKTBQGVBKSV-XYOKQWHBSA-N
MW316.32 g/mol
LogP1.12
Rot. Bonds5

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

dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate (PubChem CID 168566319) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate
PubChem CID168566319
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namedimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-c2nncn2C)cc1)C(=O)OC
InChIInChI=1S/C15H16N4O4/c1-19-9-16-18-14(19)10-4-6-11(7-5-10)17-12(15(21)23-3)8-13(20)22-2/h4-9,17H,1-3H3/b12-8+
InChIKeyQXDDKTBQGVBKSV-XYOKQWHBSA-N
XLogP1.12
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.12
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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Related Compounds

dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566422
dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate
CID 168566804
N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 61273398
2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate
CID 62494813
(2R)-2-amino-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 107568474
dimethyl (E)-2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]but-2-enedioate
CID 168569636
dimethyl (E)-2-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)anilino]but-2-enedioate
CID 168570718
2-amino-N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]acetamide
CID 60848681
(2R)-2-amino-3,3-dimethyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 103928696
N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79286471
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate (CID 168566319) is dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(-c2nncn2C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
The InChIKey is QXDDKTBQGVBKSV-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-19-9-16-18-14(19)10-4-6-11(7-5-10)17-12(15(21)23-3)8-13(20)22-2/h4-9,17H,1-3H3/b12-8+.
What are the key properties of dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate has a molecular weight of 316.32 g/mol, XLogP of 1.12, 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-(4-methyl-1,2,4-triazol-3-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168566319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).