1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine

C8H14N4OS — CID 79969111

IUPAC1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(C2CSCCO2)n1
InChIInChI=1S/C8H14N4OS/c1-5(9)7-10-8(12-11-7)6-4-14-3-2-13-6/h5-6H,2-4,9H2,1H3,(H,10,11,12)
InChIKeyOJGHNFULXDAIGV-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.63
Rot. Bonds2

About 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 79969111) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID79969111
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(C2CSCCO2)n1
InChIInChI=1S/C8H14N4OS/c1-5(9)7-10-8(12-11-7)6-4-14-3-2-13-6/h5-6H,2-4,9H2,1H3,(H,10,11,12)
InChIKeyOJGHNFULXDAIGV-UHFFFAOYSA-N
XLogP0.63
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 79969111) is 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(C2CSCCO2)n1.
What is the InChIKey of 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is OJGHNFULXDAIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-5(9)7-10-8(12-11-7)6-4-14-3-2-13-6/h5-6H,2-4,9H2,1H3,(H,10,11,12).
What are the key properties of 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 214.29 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 79969111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).