1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C11H16N4O4 — CID 82749563

IUPAC1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1OCCC1N(C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H16N4O4/c1-7-9(3-4-19-7)14(2)10(16)6-15-5-8(11(17)18)12-13-15/h5,7,9H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyKUHKRWCOFVPNND-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.39
Rot. Bonds4

About 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82749563) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82749563
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1OCCC1N(C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H16N4O4/c1-7-9(3-4-19-7)14(2)10(16)6-15-5-8(11(17)18)12-13-15/h5,7,9H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyKUHKRWCOFVPNND-UHFFFAOYSA-N
XLogP-0.39
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 82749563) is 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CC1OCCC1N(C)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is KUHKRWCOFVPNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7-9(3-4-19-7)14(2)10(16)6-15-5-8(11(17)18)12-13-15/h5,7,9H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82749563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).