[2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine

C12H22N4O — CID 114192599

IUPAC[2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncnn1CCCCC1CCOCC1
InChIInChI=1S/C12H22N4O/c13-9-12-14-10-15-16(12)6-2-1-3-11-4-7-17-8-5-11/h10-11H,1-9,13H2
InChIKeyMWJPJAJVQKUKTR-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.33
Rot. Bonds6

About [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine

[2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 114192599) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID114192599
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name[2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncnn1CCCCC1CCOCC1
InChIInChI=1S/C12H22N4O/c13-9-12-14-10-15-16(12)6-2-1-3-11-4-7-17-8-5-11/h10-11H,1-9,13H2
InChIKeyMWJPJAJVQKUKTR-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine (CID 114192599) is [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine is NCc1ncnn1CCCCC1CCOCC1.
What is the InChIKey of [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is MWJPJAJVQKUKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c13-9-12-14-10-15-16(12)6-2-1-3-11-4-7-17-8-5-11/h10-11H,1-9,13H2.
What are the key properties of [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine?
[2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 238.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(oxan-4-yl)butyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 114192599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).