ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium

C11H21N4O+ — CID 169041733

IUPACethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium
SMILESCC[NH2+]Cc1ncnn1CC1CCOCC1
InChIInChI=1S/C11H20N4O/c1-2-12-7-11-13-9-14-15(11)8-10-3-5-16-6-4-10/h9-10,12H,2-8H2,1H3/p+1
InChIKeyVHABKTVHTBAWKB-UHFFFAOYSA-O
MW225.32 g/mol
LogP-0.21
Rot. Bonds5

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

ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium (PubChem CID 169041733) has the molecular formula C11H21N4O+ and a molecular weight of 225.32 g/mol. Its IUPAC name is ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium.

Molecular Properties

Compound Nameethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium
PubChem CID169041733
Molecular FormulaC11H21N4O+
Molecular Weight225.32 g/mol
Exact Mass225.17
IUPAC Nameethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium
SMILESCC[NH2+]Cc1ncnn1CC1CCOCC1
InChIInChI=1S/C11H20N4O/c1-2-12-7-11-13-9-14-15(11)8-10-3-5-16-6-4-10/h9-10,12H,2-8H2,1H3/p+1
InChIKeyVHABKTVHTBAWKB-UHFFFAOYSA-O
XLogP-0.21
TPSA56.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium?
The IUPAC name of ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium (CID 169041733) is ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium.
What is the SMILES notation for ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium?
The canonical SMILES for ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium is CC[NH2+]Cc1ncnn1CC1CCOCC1.
What is the InChIKey of ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium?
The InChIKey is VHABKTVHTBAWKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N4O/c1-2-12-7-11-13-9-14-15(11)8-10-3-5-16-6-4-10/h9-10,12H,2-8H2,1H3/p+1.
What are the key properties of ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium?
ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium has a molecular weight of 225.32 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium is sourced from PubChem (CID 169041733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).