N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine

C13H18N4 — CID 69441226

IUPACN-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1n[nH]nc1-c1ccc(C)cc1
InChIInChI=1S/C13H18N4/c1-3-8-14-9-12-13(16-17-15-12)11-6-4-10(2)5-7-11/h4-7,14H,3,8-9H2,1-2H3,(H,15,16,17)
InChIKeyZGLBAEJEOIZCOJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.28
Rot. Bonds5

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

N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine (PubChem CID 69441226) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine
PubChem CID69441226
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1n[nH]nc1-c1ccc(C)cc1
InChIInChI=1S/C13H18N4/c1-3-8-14-9-12-13(16-17-15-12)11-6-4-10(2)5-7-11/h4-7,14H,3,8-9H2,1-2H3,(H,15,16,17)
InChIKeyZGLBAEJEOIZCOJ-UHFFFAOYSA-N
XLogP2.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine (CID 69441226) is N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine is CCCNCc1n[nH]nc1-c1ccc(C)cc1.
What is the InChIKey of N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine?
The InChIKey is ZGLBAEJEOIZCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-8-14-9-12-13(16-17-15-12)11-6-4-10(2)5-7-11/h4-7,14H,3,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenyl)-2H-triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 69441226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).