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

C12H16N4 — CID 103952879

IUPACN-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1ccc(CNC(C)c2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)7-13-10(2)12-14-8-15-16-12/h3-6,8,10,13H,7H2,1-2H3,(H,14,15,16)
InChIKeyPKTGAQVTMFNCEM-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.96
Rot. Bonds4

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

N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 103952879) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID103952879
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1ccc(CNC(C)c2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)7-13-10(2)12-14-8-15-16-12/h3-6,8,10,13H,7H2,1-2H3,(H,14,15,16)
InChIKeyPKTGAQVTMFNCEM-UHFFFAOYSA-N
XLogP1.96
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(4-methylphenyl)methyl]-1-(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

4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
CID 114167925
methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952901
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 114167935
1-(4-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 114167978
N-[(5-methylfuran-2-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106281571
N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113346006
N-[(4-acetamidophenyl)methyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]acetamide
CID 50985492
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
N-[(4-methylphenyl)methyl]-1-(3-methylpyrazin-2-yl)ethanamine
CID 102612284
1-(1H-1,2,4-triazol-5-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 106281612
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282301
N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282202

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 103952879) is N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is Cc1ccc(CNC(C)c2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is PKTGAQVTMFNCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-9-3-5-11(6-4-9)7-13-10(2)12-14-8-15-16-12/h3-6,8,10,13H,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 103952879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).