[2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine

C13H18N4 — CID 114334607

IUPAC[2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncnn1CCCCc1ccccc1
InChIInChI=1S/C13H18N4/c14-10-13-15-11-16-17(13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10,14H2
InChIKeyHIIAECASDZIIDX-UHFFFAOYSA-N
MW230.32 g/mol
LogP1.76
Rot. Bonds6

About [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine

[2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 114334607) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID114334607
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name[2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncnn1CCCCc1ccccc1
InChIInChI=1S/C13H18N4/c14-10-13-15-11-16-17(13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10,14H2
InChIKeyHIIAECASDZIIDX-UHFFFAOYSA-N
XLogP1.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine (CID 114334607) is [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine is NCc1ncnn1CCCCc1ccccc1.
What is the InChIKey of [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HIIAECASDZIIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c14-10-13-15-11-16-17(13)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10,14H2.
What are the key properties of [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine?
[2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 230.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 114334607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).