N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine

C17H26N4 — CID 139251716

IUPACN-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine
SMILESC#CCN(CC#C)Cc1cn(CCCCCCCC)nn1
InChIInChI=1S/C17H26N4/c1-4-7-8-9-10-11-14-21-16-17(18-19-21)15-20(12-5-2)13-6-3/h2-3,16H,4,7-15H2,1H3
InChIKeyGWSNDBXRUDSJGG-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.71
Rot. Bonds11

About N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine

N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine (PubChem CID 139251716) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine
PubChem CID139251716
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine
SMILESC#CCN(CC#C)Cc1cn(CCCCCCCC)nn1
InChIInChI=1S/C17H26N4/c1-4-7-8-9-10-11-14-21-16-17(18-19-21)15-20(12-5-2)13-6-3/h2-3,16H,4,7-15H2,1H3
InChIKeyGWSNDBXRUDSJGG-UHFFFAOYSA-N
XLogP2.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The IUPAC name of N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine (CID 139251716) is N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine.
What is the SMILES notation for N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The canonical SMILES for N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine is C#CCN(CC#C)Cc1cn(CCCCCCCC)nn1.
What is the InChIKey of N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine?
The InChIKey is GWSNDBXRUDSJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-4-7-8-9-10-11-14-21-16-17(18-19-21)15-20(12-5-2)13-6-3/h2-3,16H,4,7-15H2,1H3.
What are the key properties of N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine?
N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine has a molecular weight of 286.42 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-octyltriazol-4-yl)methyl]-N-prop-2-ynylprop-2-yn-1-amine is sourced from PubChem (CID 139251716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).