4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine

C12H22N4O — CID 113424709

IUPAC4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2CCCCO2)nn1
InChIInChI=1S/C12H22N4O/c13-7-3-1-5-11-9-16(15-14-11)10-12-6-2-4-8-17-12/h9,12H,1-8,10,13H2
InChIKeyNRBXDYMFALVTER-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.13
Rot. Bonds6

About 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine

4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine (PubChem CID 113424709) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine
PubChem CID113424709
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2CCCCO2)nn1
InChIInChI=1S/C12H22N4O/c13-7-3-1-5-11-9-16(15-14-11)10-12-6-2-4-8-17-12/h9,12H,1-8,10,13H2
InChIKeyNRBXDYMFALVTER-UHFFFAOYSA-N
XLogP1.13
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220963
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
[1-[[(2S)-oxolan-2-yl]methyl]triazol-4-yl]methanamine
CID 94339475
4-[1-[(5-methyloxolan-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 103142980
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671
N-methyl-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]methanamine
CID 66214826
3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460718
4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 104539224
4-[1-(2-cyclopropylethyl)triazol-4-yl]butan-1-amine
CID 104539266
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
4-[(4-methoxyphenoxy)methyl]-1-(oxolan-2-ylmethyl)triazole
CID 56935415
2-[4-(aminomethyl)triazol-1-yl]-N-(oxan-2-ylmethyl)ethanamine
CID 113314267

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine (CID 113424709) is 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(CC2CCCCO2)nn1.
What is the InChIKey of 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine?
The InChIKey is NRBXDYMFALVTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c13-7-3-1-5-11-9-16(15-14-11)10-12-6-2-4-8-17-12/h9,12H,1-8,10,13H2.
What are the key properties of 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine?
4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine has a molecular weight of 238.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 113424709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).