2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine

C11H20N4O — CID 63332597

IUPAC2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESCn1cnnc1CCNCC1CCOCC1
InChIInChI=1S/C11H20N4O/c1-15-9-13-14-11(15)2-5-12-8-10-3-6-16-7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyFKVIHVNOEOOBTN-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.37
Rot. Bonds5

About 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine

2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine (PubChem CID 63332597) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
PubChem CID63332597
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESCn1cnnc1CCNCC1CCOCC1
InChIInChI=1S/C11H20N4O/c1-15-9-13-14-11(15)2-5-12-8-10-3-6-16-7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyFKVIHVNOEOOBTN-UHFFFAOYSA-N
XLogP0.37
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.37
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
The IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine (CID 63332597) is 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine is Cn1cnnc1CCNCC1CCOCC1.
What is the InChIKey of 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
The InChIKey is FKVIHVNOEOOBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-15-9-13-14-11(15)2-5-12-8-10-3-6-16-7-4-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine?
2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine has a molecular weight of 224.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 63332597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).