methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate

C13H22N4O4 — CID 102646194

IUPACmethyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CCC(=O)NC(C)C
InChIInChI=1S/C13H22N4O4/c1-9(2)14-11(18)5-7-17-10(6-8-20-3)12(15-16-17)13(19)21-4/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyDUVYQOVXCFKPQO-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.17
Rot. Bonds8

About methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate

methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate (PubChem CID 102646194) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
PubChem CID102646194
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Namemethyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CCC(=O)NC(C)C
InChIInChI=1S/C13H22N4O4/c1-9(2)14-11(18)5-7-17-10(6-8-20-3)12(15-16-17)13(19)21-4/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyDUVYQOVXCFKPQO-UHFFFAOYSA-N
XLogP0.17
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646195
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
CID 106729295
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
5-(2-methoxyethyl)-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 102645784
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646292
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704
methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 102643142
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate (CID 102646194) is methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1CCC(=O)NC(C)C.
What is the InChIKey of methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate?
The InChIKey is DUVYQOVXCFKPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-9(2)14-11(18)5-7-17-10(6-8-20-3)12(15-16-17)13(19)21-4/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate?
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate is sourced from PubChem (CID 102646194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).