1-methyl-1,2,4-triazole;N-octyloctan-1-amine

C19H40N4 — CID 130421563

IUPAC1-methyl-1,2,4-triazole;N-octyloctan-1-amine
SMILESCCCCCCCCNCCCCCCCC.Cn1cncn1
InChIInChI=1S/C16H35N.C3H5N3/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-6-3-4-2-5-6/h17H,3-16H2,1-2H3;2-3H,1H3
InChIKeyBHWPIDJTIHDPAY-UHFFFAOYSA-N
MW324.56 g/mol
LogP5.11
Rot. Bonds14

About 1-methyl-1,2,4-triazole;N-octyloctan-1-amine

1-methyl-1,2,4-triazole;N-octyloctan-1-amine (PubChem CID 130421563) has the molecular formula C19H40N4 and a molecular weight of 324.56 g/mol. Its IUPAC name is 1-methyl-1,2,4-triazole;N-octyloctan-1-amine.

Molecular Properties

Compound Name1-methyl-1,2,4-triazole;N-octyloctan-1-amine
PubChem CID130421563
Molecular FormulaC19H40N4
Molecular Weight324.56 g/mol
Exact Mass324.33
IUPAC Name1-methyl-1,2,4-triazole;N-octyloctan-1-amine
SMILESCCCCCCCCNCCCCCCCC.Cn1cncn1
InChIInChI=1S/C16H35N.C3H5N3/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-6-3-4-2-5-6/h17H,3-16H2,1-2H3;2-3H,1H3
InChIKeyBHWPIDJTIHDPAY-UHFFFAOYSA-N
XLogP5.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-1,2,4-triazole;N-octyloctan-1-amine?
The IUPAC name of 1-methyl-1,2,4-triazole;N-octyloctan-1-amine (CID 130421563) is 1-methyl-1,2,4-triazole;N-octyloctan-1-amine.
What is the SMILES notation for 1-methyl-1,2,4-triazole;N-octyloctan-1-amine?
The canonical SMILES for 1-methyl-1,2,4-triazole;N-octyloctan-1-amine is CCCCCCCCNCCCCCCCC.Cn1cncn1.
What is the InChIKey of 1-methyl-1,2,4-triazole;N-octyloctan-1-amine?
The InChIKey is BHWPIDJTIHDPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C3H5N3/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-6-3-4-2-5-6/h17H,3-16H2,1-2H3;2-3H,1H3.
What are the key properties of 1-methyl-1,2,4-triazole;N-octyloctan-1-amine?
1-methyl-1,2,4-triazole;N-octyloctan-1-amine has a molecular weight of 324.56 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4-triazole;N-octyloctan-1-amine is sourced from PubChem (CID 130421563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).