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

C13H18N4 — CID 64547915

IUPACN-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1cccc(CNCCc2ncn[nH]2)c1C
InChIInChI=1S/C13H18N4/c1-10-4-3-5-12(11(10)2)8-14-7-6-13-15-9-16-17-13/h3-5,9,14H,6-8H2,1-2H3,(H,15,16,17)
InChIKeyZRCMIPQVHILSAH-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.75
Rot. Bonds5

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

N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64547915) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64547915
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1cccc(CNCCc2ncn[nH]2)c1C
InChIInChI=1S/C13H18N4/c1-10-4-3-5-12(11(10)2)8-14-7-6-13-15-9-16-17-13/h3-5,9,14H,6-8H2,1-2H3,(H,15,16,17)
InChIKeyZRCMIPQVHILSAH-UHFFFAOYSA-N
XLogP1.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine 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-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 66417495
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
N-[(4-fluoro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545797
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
2-ethoxy-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64548140
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197
N-[(2,3-dimethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 60657470
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 79605019
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64547915) is N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is Cc1cccc(CNCCc2ncn[nH]2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is ZRCMIPQVHILSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-4-3-5-12(11(10)2)8-14-7-6-13-15-9-16-17-13/h3-5,9,14H,6-8H2,1-2H3,(H,15,16,17).
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 230.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64547915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).