1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

C13H22N4O2 — CID 116589311

IUPAC1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)C1CCC(CN)O1
InChIInChI=1S/C13H22N4O2/c1-9(2)7-17-13(15-8-16-17)5-11(18)12-4-3-10(6-14)19-12/h8-10,12H,3-7,14H2,1-2H3
InChIKeyVEJQVKZZHJISOK-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.55
Rot. Bonds6

About 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 116589311) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID116589311
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)C1CCC(CN)O1
InChIInChI=1S/C13H22N4O2/c1-9(2)7-17-13(15-8-16-17)5-11(18)12-4-3-10(6-14)19-12/h8-10,12H,3-7,14H2,1-2H3
InChIKeyVEJQVKZZHJISOK-UHFFFAOYSA-N
XLogP0.55
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 116589311) is 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is CC(C)Cn1ncnc1CC(=O)C1CCC(CN)O1.
What is the InChIKey of 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is VEJQVKZZHJISOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)7-17-13(15-8-16-17)5-11(18)12-4-3-10(6-14)19-12/h8-10,12H,3-7,14H2,1-2H3.
What are the key properties of 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)oxolan-2-yl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 116589311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).