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

C15H22N4 — CID 107447523

IUPACN-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(C)cc(-n2ncnc2CNCC(C)C)c1
InChIInChI=1S/C15H22N4/c1-11(2)8-16-9-15-17-10-18-19(15)14-6-12(3)5-13(4)7-14/h5-7,10-11,16H,8-9H2,1-4H3
InChIKeyUHJUBTUJADDMTE-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.63
Rot. Bonds5

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

N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107447523) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID107447523
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC NameN-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(C)cc(-n2ncnc2CNCC(C)C)c1
InChIInChI=1S/C15H22N4/c1-11(2)8-16-9-15-17-10-18-19(15)14-6-12(3)5-13(4)7-14/h5-7,10-11,16H,8-9H2,1-4H3
InChIKeyUHJUBTUJADDMTE-UHFFFAOYSA-N
XLogP2.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447443
2-methyl-N-[[2-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447657
N-[[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447337
2-methyl-N-[[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447588
N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447395
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107579345
N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114349033
N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447493
N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 107447340
N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 104649613
N-[[2-[(3,5-dimethylphenyl)methyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine
CID 62758071
N-[(2-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 107447540

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (CID 107447523) is N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is Cc1cc(C)cc(-n2ncnc2CNCC(C)C)c1.
What is the InChIKey of N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is UHJUBTUJADDMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-11(2)8-16-9-15-17-10-18-19(15)14-6-12(3)5-13(4)7-14/h5-7,10-11,16H,8-9H2,1-4H3.
What are the key properties of N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107447523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).