[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

C13H20N4O6 — CID 2962711

IUPAC[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
InChIInChI=1S/C13H20N4O6/c1-13(2,3)12(21)22-4-6-7(18)8(19)11(23-6)17-5-15-10(16-17)9(14)20/h5-8,11,18-19H,4H2,1-3H3,(H2,14,20)
InChIKeyVORXIVUCGWLOIX-UHFFFAOYSA-N
MW328.33 g/mol
LogP-1.41
Rot. Bonds4

About [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 2962711) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID2962711
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
InChIInChI=1S/C13H20N4O6/c1-13(2,3)12(21)22-4-6-7(18)8(19)11(23-6)17-5-15-10(16-17)9(14)20/h5-8,11,18-19H,4H2,1-3H3,(H2,14,20)
InChIKeyVORXIVUCGWLOIX-UHFFFAOYSA-N
XLogP-1.41
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 2962711) is [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O.
What is the InChIKey of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VORXIVUCGWLOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6/c1-13(2,3)12(21)22-4-6-7(18)8(19)11(23-6)17-5-15-10(16-17)9(14)20/h5-8,11,18-19H,4H2,1-3H3,(H2,14,20).
What are the key properties of [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 328.33 g/mol, XLogP of -1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 2962711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).