N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline

C13H19N5 — CID 64546774

IUPACN,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
SMILESCN(C)c1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H19N5/c1-18(2)12-5-3-11(4-6-12)9-14-8-7-13-15-10-16-17-13/h3-6,10,14H,7-9H2,1-2H3,(H,15,16,17)
InChIKeyAIDXMKZQCTWUSM-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.20
Rot. Bonds6

About N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline

N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline (PubChem CID 64546774) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
PubChem CID64546774
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC NameN,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
SMILESCN(C)c1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H19N5/c1-18(2)12-5-3-11(4-6-12)9-14-8-7-13-15-10-16-17-13/h3-6,10,14H,7-9H2,1-2H3,(H,15,16,17)
InChIKeyAIDXMKZQCTWUSM-UHFFFAOYSA-N
XLogP1.20
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54884726
N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546166
N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54885355
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
4-[[2-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17123265

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline (CID 64546774) is N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline is CN(C)c1ccc(CNCCc2ncn[nH]2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
The InChIKey is AIDXMKZQCTWUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-18(2)12-5-3-11(4-6-12)9-14-8-7-13-15-10-16-17-13/h3-6,10,14H,7-9H2,1-2H3,(H,15,16,17).
What are the key properties of N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline?
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline has a molecular weight of 245.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline is sourced from PubChem (CID 64546774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).