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

C14H20N4 — CID 107451222

IUPACN-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C14H20N4/c1-4-5-15-9-14-10-16-17-18(14)13-7-11(2)6-12(3)8-13/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyUNXUUIXXNLAKAT-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.38
Rot. Bonds5

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

N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 107451222) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID107451222
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C14H20N4/c1-4-5-15-9-14-10-16-17-18(14)13-7-11(2)6-12(3)8-13/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyUNXUUIXXNLAKAT-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-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451596
N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 107451191
2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451547
4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451569
N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451377
N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine
CID 107451598
N-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 62275974
N-[[3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 107451669
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-methyl-2-[3-(3-methylphenyl)triazol-4-yl]ethanamine
CID 117167256
N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
CID 115682072

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine (CID 107451222) is N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cnnn1-c1cc(C)cc(C)c1.
What is the InChIKey of N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is UNXUUIXXNLAKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-5-15-9-14-10-16-17-18(14)13-7-11(2)6-12(3)8-13/h6-8,10,15H,4-5,9H2,1-3H3.
What are the key properties of N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[3-(3,5-dimethylphenyl)triazol-4-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-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 107451222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).