methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate

C12H17N5O4 — CID 146105981

IUPACmethyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cn(CC(=O)N(C)C)nn1
InChIInChI=1S/C12H17N5O4/c1-16(2)10(18)8-17-7-9(14-15-17)12(20)13-6-4-5-11(19)21-3/h4-5,7H,6,8H2,1-3H3,(H,13,20)/b5-4+
InChIKeyMAXJOQJZDRXVIG-SNAWJCMRSA-N
MW295.30 g/mol
LogP-1.17
Rot. Bonds6

About methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate

methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate (PubChem CID 146105981) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate
PubChem CID146105981
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Namemethyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cn(CC(=O)N(C)C)nn1
InChIInChI=1S/C12H17N5O4/c1-16(2)10(18)8-17-7-9(14-15-17)12(20)13-6-4-5-11(19)21-3/h4-5,7H,6,8H2,1-3H3,(H,13,20)/b5-4+
InChIKeyMAXJOQJZDRXVIG-SNAWJCMRSA-N
XLogP-1.17
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]triazole-4-carboxamide
CID 136578962
1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120538563
1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 47780397
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 47782084
1-[2-(dimethylamino)-2-oxoethyl]-N-[1-(4-methylphenyl)cyclobutyl]triazole-4-carboxamide
CID 138002402
3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 119169751
2-[4-(dimethylcarbamoylamino)triazol-1-yl]-N,N-dimethylacetamide
CID 112530623
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
N-(2,3-dihydro-1H-inden-1-yl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 47071805
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 94660049
1-[2-(dimethylamino)-2-oxoethyl]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]triazole-4-carboxamide
CID 94813373
N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 126771462

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate (CID 146105981) is methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cn(CC(=O)N(C)C)nn1.
What is the InChIKey of methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate?
The InChIKey is MAXJOQJZDRXVIG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-16(2)10(18)8-17-7-9(14-15-17)12(20)13-6-4-5-11(19)21-3/h4-5,7H,6,8H2,1-3H3,(H,13,20)/b5-4+.
What are the key properties of methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate has a molecular weight of 295.30 g/mol, XLogP of -1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 146105981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).