2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid

C11H16N4O4 — CID 114096789

IUPAC2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC1OCCC1(C)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H16N4O4/c1-7-11(2,3-4-19-7)12-10(18)8-5-15(14-13-8)6-9(16)17/h5,7H,3-4,6H2,1-2H3,(H,12,18)(H,16,17)
InChIKeyAXODLXUBRLJJSW-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.34
Rot. Bonds4

About 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 114096789) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID114096789
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC1OCCC1(C)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H16N4O4/c1-7-11(2,3-4-19-7)12-10(18)8-5-15(14-13-8)6-9(16)17/h5,7H,3-4,6H2,1-2H3,(H,12,18)(H,16,17)
InChIKeyAXODLXUBRLJJSW-UHFFFAOYSA-N
XLogP-0.34
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[4-[[[1-(2-acetyloxyethyl)triazole-4-carbonyl]amino]methyl]triazol-1-yl]acetate
CID 71720377
1-(2-aminoethyl)-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H-1,2,3-triazole-4-carboxamide
CID 70777283
1-[2-(diethylamino)-2-oxoethyl]-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 45205486
1-[2-(2-aminoethoxy)ethyl]-N-tert-butyltriazole-4-carboxamide
CID 58408893
2-[[1-(2-Aminoethyl)triazole-4-carbonyl]amino]-4-methoxybutanoic acid
CID 65944735
1-(2-aminoethyl)-N-[3-(hydroxymethyl)pentan-3-yl]triazole-4-carboxamide
CID 65944933
1-(2-aminoethyl)-N-(2-cyclopentyloxyethyl)triazole-4-carboxamide
CID 65945340
Ethyl 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]acetate
CID 65945487
Ethyl 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]propanoate
CID 65945520
3-[[1-(2-Aminoethyl)triazole-4-carbonyl]amino]oxolane-3-carboxylic acid
CID 65945741
Ethyl 2-[[1-(2-aminoethyl)triazole-4-carbonyl]-(2-methoxyethyl)amino]acetate
CID 65945893
Methyl 2-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-3-methylbutanoate
CID 65946109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid (CID 114096789) is 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid is CC1OCCC1(C)NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is AXODLXUBRLJJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7-11(2,3-4-19-7)12-10(18)8-5-15(14-13-8)6-9(16)17/h5,7H,3-4,6H2,1-2H3,(H,12,18)(H,16,17).
What are the key properties of 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 268.27 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-dimethyloxolan-3-yl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 114096789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).