ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate

C13H22N4O3 — CID 103108220

IUPACethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(=O)NC)c1CC(C)C
InChIInChI=1S/C13H22N4O3/c1-5-20-13(19)12-10(8-9(2)3)17(16-15-12)7-6-11(18)14-4/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyKUWTZCZVPNDZQU-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.79
Rot. Bonds7

About ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate

ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate (PubChem CID 103108220) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
PubChem CID103108220
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(=O)NC)c1CC(C)C
InChIInChI=1S/C13H22N4O3/c1-5-20-13(19)12-10(8-9(2)3)17(16-15-12)7-6-11(18)14-4/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyKUWTZCZVPNDZQU-UHFFFAOYSA-N
XLogP0.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108172
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
CID 103108488
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108222
methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 102643142
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
ethyl 5-methyl-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103104813
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate (CID 103108220) is ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(=O)NC)c1CC(C)C.
What is the InChIKey of ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The InChIKey is KUWTZCZVPNDZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-20-13(19)12-10(8-9(2)3)17(16-15-12)7-6-11(18)14-4/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate?
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103108220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).