2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine

C9H16N4O — CID 65362544

IUPAC2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESNC(CC1CCOCC1)c1ncn[nH]1
InChIInChI=1S/C9H16N4O/c10-8(9-11-6-12-13-9)5-7-1-3-14-4-2-7/h6-8H,1-5,10H2,(H,11,12,13)
InChIKeyNDXNWGQNEWJXKF-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.62
Rot. Bonds3

About 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine

2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 65362544) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID65362544
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESNC(CC1CCOCC1)c1ncn[nH]1
InChIInChI=1S/C9H16N4O/c10-8(9-11-6-12-13-9)5-7-1-3-14-4-2-7/h6-8H,1-5,10H2,(H,11,12,13)
InChIKeyNDXNWGQNEWJXKF-UHFFFAOYSA-N
XLogP0.62
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 65362544) is 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is NC(CC1CCOCC1)c1ncn[nH]1.
What is the InChIKey of 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is NDXNWGQNEWJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c10-8(9-11-6-12-13-9)5-7-1-3-14-4-2-7/h6-8H,1-5,10H2,(H,11,12,13).
What are the key properties of 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 196.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 65362544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).