4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline

C14H21N5 — CID 82568274

IUPAC4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cc2nc(CCCN)n[nH]2)cc1
InChIInChI=1S/C14H21N5/c1-19(2)12-7-5-11(6-8-12)10-14-16-13(17-18-14)4-3-9-15/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17,18)
InChIKeyDZKAUAZEVIQZLG-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.35
Rot. Bonds6

About 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline

4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 82568274) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline
PubChem CID82568274
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cc2nc(CCCN)n[nH]2)cc1
InChIInChI=1S/C14H21N5/c1-19(2)12-7-5-11(6-8-12)10-14-16-13(17-18-14)4-3-9-15/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17,18)
InChIKeyDZKAUAZEVIQZLG-UHFFFAOYSA-N
XLogP1.35
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline (CID 82568274) is 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(Cc2nc(CCCN)n[nH]2)cc1.
What is the InChIKey of 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline?
The InChIKey is DZKAUAZEVIQZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-19(2)12-7-5-11(6-8-12)10-14-16-13(17-18-14)4-3-9-15/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline?
4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 259.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 82568274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).