2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine

C12H22N4O — CID 80683143

IUPAC2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine
SMILESCCC1CC(NCCc2ncn(C)n2)CCO1
InChIInChI=1S/C12H22N4O/c1-3-11-8-10(5-7-17-11)13-6-4-12-14-9-16(2)15-12/h9-11,13H,3-8H2,1-2H3
InChIKeyJBIBJEGYFBYHDB-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.90
Rot. Bonds5

About 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine

2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine (PubChem CID 80683143) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine.

Molecular Properties

Compound Name2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine
PubChem CID80683143
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine
SMILESCCC1CC(NCCc2ncn(C)n2)CCO1
InChIInChI=1S/C12H22N4O/c1-3-11-8-10(5-7-17-11)13-6-4-12-14-9-16(2)15-12/h9-11,13H,3-8H2,1-2H3
InChIKeyJBIBJEGYFBYHDB-UHFFFAOYSA-N
XLogP0.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine?
The IUPAC name of 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine (CID 80683143) is 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine.
What is the SMILES notation for 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine?
The canonical SMILES for 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine is CCC1CC(NCCc2ncn(C)n2)CCO1.
What is the InChIKey of 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine?
The InChIKey is JBIBJEGYFBYHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-11-8-10(5-7-17-11)13-6-4-12-14-9-16(2)15-12/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine?
2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine has a molecular weight of 238.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine is sourced from PubChem (CID 80683143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).