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

C25H43N7 — CID 139251717

IUPACN,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1cn(CCCCCCCC)nn1)Cc1cn(CCCCCCCC)nn1
InChIInChI=1S/C25H43N7/c1-4-7-9-11-13-15-18-31-22-24(26-28-31)20-30(17-6-3)21-25-23-32(29-27-25)19-16-14-12-10-8-5-2/h3,22-23H,4-5,7-21H2,1-2H3
InChIKeyYFYNWXQUMJIIGX-UHFFFAOYSA-N
MW441.67 g/mol
LogP5.23
Rot. Bonds19

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

N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine (PubChem CID 139251717) has the molecular formula C25H43N7 and a molecular weight of 441.67 g/mol. Its IUPAC name is N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine
PubChem CID139251717
Molecular FormulaC25H43N7
Molecular Weight441.67 g/mol
Exact Mass441.36
IUPAC NameN,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1cn(CCCCCCCC)nn1)Cc1cn(CCCCCCCC)nn1
InChIInChI=1S/C25H43N7/c1-4-7-9-11-13-15-18-31-22-24(26-28-31)20-30(17-6-3)21-25-23-32(29-27-25)19-16-14-12-10-8-5-2/h3,22-23H,4-5,7-21H2,1-2H3
InChIKeyYFYNWXQUMJIIGX-UHFFFAOYSA-N
XLogP5.23
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine (CID 139251717) is N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine is C#CCN(Cc1cn(CCCCCCCC)nn1)Cc1cn(CCCCCCCC)nn1.
What is the InChIKey of N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The InChIKey is YFYNWXQUMJIIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N7/c1-4-7-9-11-13-15-18-31-22-24(26-28-31)20-30(17-6-3)21-25-23-32(29-27-25)19-16-14-12-10-8-5-2/h3,22-23H,4-5,7-21H2,1-2H3.
What are the key properties of N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine?
N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine has a molecular weight of 441.67 g/mol, XLogP of 5.23, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1-octyltriazol-4-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 139251717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).