oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C10H16N4O3 — CID 61310024

IUPACoxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC2CCCCO2)n1
InChIInChI=1S/C10H16N4O3/c11-10-12-7-14(13-10)5-9(15)17-6-8-3-1-2-4-16-8/h7-8H,1-6H2,(H2,11,13)
InChIKeyRVSRKMIQWGEGIV-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.03
Rot. Bonds4

About oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61310024) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61310024
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Nameoxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC2CCCCO2)n1
InChIInChI=1S/C10H16N4O3/c11-10-12-7-14(13-10)5-9(15)17-6-8-3-1-2-4-16-8/h7-8H,1-6H2,(H2,11,13)
InChIKeyRVSRKMIQWGEGIV-UHFFFAOYSA-N
XLogP-0.03
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61310024) is oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCC2CCCCO2)n1.
What is the InChIKey of oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is RVSRKMIQWGEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c11-10-12-7-14(13-10)5-9(15)17-6-8-3-1-2-4-16-8/h7-8H,1-6H2,(H2,11,13).
What are the key properties of oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 240.26 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61310024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).