methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate

C11H18N4O3 — CID 103105822

IUPACmethyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC(=O)NC(C)C
InChIInChI=1S/C11H18N4O3/c1-5-8-10(11(17)18-4)13-14-15(8)6-9(16)12-7(2)3/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyIUKSJJVSBSIDBC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.15
Rot. Bonds5

About methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate

methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate (PubChem CID 103105822) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
PubChem CID103105822
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC(=O)NC(C)C
InChIInChI=1S/C11H18N4O3/c1-5-8-10(11(17)18-4)13-14-15(8)6-9(16)12-7(2)3/h7H,5-6H2,1-4H3,(H,12,16)
InChIKeyIUKSJJVSBSIDBC-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105641
methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118164
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
methyl 1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
methyl 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105951

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate (CID 103105822) is methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CC(=O)NC(C)C.
What is the InChIKey of methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
The InChIKey is IUKSJJVSBSIDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-8-10(11(17)18-4)13-14-15(8)6-9(16)12-7(2)3/h7H,5-6H2,1-4H3,(H,12,16).
What are the key properties of methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate?
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).