2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate

C13H22N4O4 — CID 103111827

IUPAC2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCCCCNC(=O)Cn1nnc(C(=O)OCCOC)c1C
InChIInChI=1S/C13H22N4O4/c1-4-5-6-14-11(18)9-17-10(2)12(15-16-17)13(19)21-8-7-20-3/h4-9H2,1-3H3,(H,14,18)
InChIKeyFSPBREXDZSTBJF-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.31
Rot. Bonds9

About 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate

2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate (PubChem CID 103111827) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
PubChem CID103111827
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCCCCNC(=O)Cn1nnc(C(=O)OCCOC)c1C
InChIInChI=1S/C13H22N4O4/c1-4-5-6-14-11(18)9-17-10(2)12(15-16-17)13(19)21-8-7-20-3/h4-9H2,1-3H3,(H,14,18)
InChIKeyFSPBREXDZSTBJF-UHFFFAOYSA-N
XLogP0.31
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate (CID 103111827) is 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate is CCCCNC(=O)Cn1nnc(C(=O)OCCOC)c1C.
What is the InChIKey of 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The InChIKey is FSPBREXDZSTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-5-6-14-11(18)9-17-10(2)12(15-16-17)13(19)21-8-7-20-3/h4-9H2,1-3H3,(H,14,18).
What are the key properties of 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103111827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).