5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid

C11H18N4O4 — CID 102645788

IUPAC5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
SMILESCNC(=O)CCCn1nnc(C(=O)O)c1CCOC
InChIInChI=1S/C11H18N4O4/c1-12-9(16)4-3-6-15-8(5-7-19-2)10(11(17)18)13-14-15/h3-7H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyITTGFQMEVISQSZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.31
Rot. Bonds8

About 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid

5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid (PubChem CID 102645788) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
PubChem CID102645788
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
SMILESCNC(=O)CCCn1nnc(C(=O)O)c1CCOC
InChIInChI=1S/C11H18N4O4/c1-12-9(16)4-3-6-15-8(5-7-19-2)10(11(17)18)13-14-15/h3-7H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyITTGFQMEVISQSZ-UHFFFAOYSA-N
XLogP-0.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methoxyethyl)-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 102645784
5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 103121487
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932
1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide
CID 165443996
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid (CID 102645788) is 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid is CNC(=O)CCCn1nnc(C(=O)O)c1CCOC.
What is the InChIKey of 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
The InChIKey is ITTGFQMEVISQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-12-9(16)4-3-6-15-8(5-7-19-2)10(11(17)18)13-14-15/h3-7H2,1-2H3,(H,12,16)(H,17,18).
What are the key properties of 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of -0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102645788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).