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

C12H16N4 — CID 64545977

IUPACN-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1cccc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C12H16N4/c1-10-3-2-4-11(7-10)8-13-6-5-12-14-9-15-16-12/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15,16)
InChIKeyKGKGVGAFSVCMNN-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.45
Rot. Bonds5

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

N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64545977) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64545977
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1cccc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C12H16N4/c1-10-3-2-4-11(7-10)8-13-6-5-12-14-9-15-16-12/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15,16)
InChIKeyKGKGVGAFSVCMNN-UHFFFAOYSA-N
XLogP1.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64545789
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547915
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
N-(1H-indol-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102911084
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546166

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64545977) is N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is Cc1cccc(CNCCc2ncn[nH]2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is KGKGVGAFSVCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-10-3-2-4-11(7-10)8-13-6-5-12-14-9-15-16-12/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15,16).
What are the key properties of N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64545977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).