1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine

C9H18N4O — CID 105359686

IUPAC1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOCCCCn1cnc(C(C)N)n1
InChIInChI=1S/C9H18N4O/c1-8(10)9-11-7-13(12-9)5-3-4-6-14-2/h7-8H,3-6,10H2,1-2H3
InChIKeyAFCDKFICNWCDDH-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.72
Rot. Bonds6

About 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine

1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105359686) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID105359686
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOCCCCn1cnc(C(C)N)n1
InChIInChI=1S/C9H18N4O/c1-8(10)9-11-7-13(12-9)5-3-4-6-14-2/h7-8H,3-6,10H2,1-2H3
InChIKeyAFCDKFICNWCDDH-UHFFFAOYSA-N
XLogP0.72
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.72
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 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine (CID 105359686) is 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine is COCCCCn1cnc(C(C)N)n1.
What is the InChIKey of 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is AFCDKFICNWCDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-8(10)9-11-7-13(12-9)5-3-4-6-14-2/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine?
1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 198.27 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxybutyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105359686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).