ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate

C11H18N4O3 — CID 103105359

IUPACethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC)c1C(C)C
InChIInChI=1S/C11H18N4O3/c1-5-18-11(17)9-10(7(2)3)15(14-13-9)6-8(16)12-4/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyLMRXASODTHANJN-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.32
Rot. Bonds5

About ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate

ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105359) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105359
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nameethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC)c1C(C)C
InChIInChI=1S/C11H18N4O3/c1-5-18-11(17)9-10(7(2)3)15(14-13-9)6-8(16)12-4/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyLMRXASODTHANJN-UHFFFAOYSA-N
XLogP0.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
methyl 1-[2-(methylcarbamoylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644126
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
CID 102644879
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 107530787
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105189

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate (CID 103105359) is ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)NC)c1C(C)C.
What is the InChIKey of ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is LMRXASODTHANJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-18-11(17)9-10(7(2)3)15(14-13-9)6-8(16)12-4/h7H,5-6H2,1-4H3,(H,12,16).
What are the key properties of ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).