methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate

C9H14N4O3 — CID 110461887

IUPACmethyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(C)nn1
InChIInChI=1S/C9H14N4O3/c1-13-6-7(11-12-13)9(15)10-5-3-4-8(14)16-2/h6H,3-5H2,1-2H3,(H,10,15)
InChIKeySGTDIGZFUJMVJH-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.50
Rot. Bonds5

About methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate

methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate (PubChem CID 110461887) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
PubChem CID110461887
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Namemethyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(C)nn1
InChIInChI=1S/C9H14N4O3/c1-13-6-7(11-12-13)9(15)10-5-3-4-8(14)16-2/h6H,3-5H2,1-2H3,(H,10,15)
InChIKeySGTDIGZFUJMVJH-UHFFFAOYSA-N
XLogP-0.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
CID 42215304
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207
1-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
CID 110461892
N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide
CID 164663050
methyl 4-[(6-chloropyridine-2-carbonyl)amino]butanoate
CID 62233867
N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
CID 45497185
methyl 4-benzamidobutanoate
CID 13197711
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
methyl 6-[(1,5-dimethylpyrazole-3-carbonyl)amino]hexanoate
CID 113225419
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]butanoate
CID 119726260
N-[2-(3-hydroxyphenyl)ethyl]-1-methyltriazole-4-carboxamide
CID 110482144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate (CID 110461887) is methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1cn(C)nn1.
What is the InChIKey of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
The InChIKey is SGTDIGZFUJMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-13-6-7(11-12-13)9(15)10-5-3-4-8(14)16-2/h6H,3-5H2,1-2H3,(H,10,15).
What are the key properties of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate has a molecular weight of 226.24 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate is sourced from PubChem (CID 110461887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).