methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate

C9H14N4O3 — CID 103642859

IUPACmethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NC(C)C)nn1
InChIInChI=1S/C9H14N4O3/c1-6(2)10-8(14)5-13-4-7(11-12-13)9(15)16-3/h4,6H,5H2,1-3H3,(H,10,14)
InChIKeyHYJXLDQUVSBRJM-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.41
Rot. Bonds4

About methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate

methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate (PubChem CID 103642859) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
PubChem CID103642859
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Namemethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NC(C)C)nn1
InChIInChI=1S/C9H14N4O3/c1-6(2)10-8(14)5-13-4-7(11-12-13)9(15)16-3/h4,6H,5H2,1-3H3,(H,10,14)
InChIKeyHYJXLDQUVSBRJM-UHFFFAOYSA-N
XLogP-0.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 113247997
methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103720880
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103107669
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
N-[1-[2-oxo-2-(propan-2-ylamino)ethyl]triazol-4-yl]propanamide
CID 112520034
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 44511232
methyl 1-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103698319

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate (CID 103642859) is methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)NC(C)C)nn1.
What is the InChIKey of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
The InChIKey is HYJXLDQUVSBRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(2)10-8(14)5-13-4-7(11-12-13)9(15)16-3/h4,6H,5H2,1-3H3,(H,10,14).
What are the key properties of methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate has a molecular weight of 226.24 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103642859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).