4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid

C13H22N4O3 — CID 66252296

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1nnc(C)n1C)C1COCC1C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-5-17(6-12-15-14-9(2)16(12)3)11-8-20-7-10(11)13(18)19/h10-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyDQEXXIVIYKVGSW-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.44
Rot. Bonds6

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid (PubChem CID 66252296) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid
PubChem CID66252296
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1nnc(C)n1C)C1COCC1C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-5-17(6-12-15-14-9(2)16(12)3)11-8-20-7-10(11)13(18)19/h10-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyDQEXXIVIYKVGSW-UHFFFAOYSA-N
XLogP0.44
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid with MolForge

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Related Compounds

4-[propyl-[(1-propyltetrazol-5-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66252684
4-[propyl-[(2-propyl-1,2,4-triazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66252286
4-[(1-ethylimidazol-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66251901
4-[(2-methylphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254196
4-[propyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558026
4-[(2-hydroxyphenyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66253097
4-[furan-3-ylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253874
4-[(3-methyl-2-pyridinyl)methyl-propylamino]oxolane-3-carboxylic acid
CID 115982215
4-[2-piperidin-1-ylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254024
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
CID 66254018

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid (CID 66252296) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid is CCCN(Cc1nnc(C)n1C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The InChIKey is DQEXXIVIYKVGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-17(6-12-15-14-9(2)16(12)3)11-8-20-7-10(11)13(18)19/h10-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66252296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).