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

C14H20N4 — CID 107447493

IUPACN-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncnn1-c1ccc(C)cc1C
InChIInChI=1S/C14H20N4/c1-4-7-15-9-14-16-10-17-18(14)13-6-5-11(2)8-12(13)3/h5-6,8,10,15H,4,7,9H2,1-3H3
InChIKeyZDIPFZVSSCQRKN-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.38
Rot. Bonds5

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

N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 107447493) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID107447493
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncnn1-c1ccc(C)cc1C
InChIInChI=1S/C14H20N4/c1-4-7-15-9-14-16-10-17-18(14)13-6-5-11(2)8-12(13)3/h5-6,8,10,15H,4,7,9H2,1-3H3
InChIKeyZDIPFZVSSCQRKN-UHFFFAOYSA-N
XLogP2.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 107447494
N-[[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447337
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61271722
N-[[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447364
2-methyl-N-[[2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447443
N-[[1-[(2,5-dimethylphenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048661
1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
CID 131909433
N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447523
6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one
CID 82419180
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61271721
N-[[5-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442303
N-[[4-(2-ethylimidazol-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 62124555

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 107447493) is N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is CCCNCc1ncnn1-c1ccc(C)cc1C.
What is the InChIKey of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is ZDIPFZVSSCQRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-7-15-9-14-16-10-17-18(14)13-6-5-11(2)8-12(13)3/h5-6,8,10,15H,4,7,9H2,1-3H3.
What are the key properties of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine?
N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 244.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 107447493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).