[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine

C13H25N5 — CID 102800741

IUPAC[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
SMILESCCCCCc1nc(N2CCC(CN)CC2)n[nH]1
InChIInChI=1S/C13H25N5/c1-2-3-4-5-12-15-13(17-16-12)18-8-6-11(10-14)7-9-18/h11H,2-10,14H2,1H3,(H,15,16,17)
InChIKeyHUQKUXFJITVHPP-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.71
Rot. Bonds6

About [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine

[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine (PubChem CID 102800741) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
PubChem CID102800741
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
SMILESCCCCCc1nc(N2CCC(CN)CC2)n[nH]1
InChIInChI=1S/C13H25N5/c1-2-3-4-5-12-15-13(17-16-12)18-8-6-11(10-14)7-9-18/h11H,2-10,14H2,1H3,(H,15,16,17)
InChIKeyHUQKUXFJITVHPP-UHFFFAOYSA-N
XLogP1.71
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
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 [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine?
The IUPAC name of [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine (CID 102800741) is [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine is CCCCCc1nc(N2CCC(CN)CC2)n[nH]1.
What is the InChIKey of [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine?
The InChIKey is HUQKUXFJITVHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-2-3-4-5-12-15-13(17-16-12)18-8-6-11(10-14)7-9-18/h11H,2-10,14H2,1H3,(H,15,16,17).
What are the key properties of [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine?
[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine has a molecular weight of 251.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 102800741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).