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

C13H25N5 — CID 102800704

IUPAC[1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCCC(C)Cc1nc(N2CCC(CN)CC2)n[nH]1
InChIInChI=1S/C13H25N5/c1-3-10(2)8-12-15-13(17-16-12)18-6-4-11(9-14)5-7-18/h10-11H,3-9,14H2,1-2H3,(H,15,16,17)
InChIKeyJESSPEKJXPMGSL-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.57
Rot. Bonds5

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

[1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800704) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800704
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name[1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCCC(C)Cc1nc(N2CCC(CN)CC2)n[nH]1
InChIInChI=1S/C13H25N5/c1-3-10(2)8-12-15-13(17-16-12)18-6-4-11(9-14)5-7-18/h10-11H,3-9,14H2,1-2H3,(H,15,16,17)
InChIKeyJESSPEKJXPMGSL-UHFFFAOYSA-N
XLogP1.57
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800704) is [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is CCC(C)Cc1nc(N2CCC(CN)CC2)n[nH]1.
What is the InChIKey of [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is JESSPEKJXPMGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-3-10(2)8-12-15-13(17-16-12)18-6-4-11(9-14)5-7-18/h10-11H,3-9,14H2,1-2H3,(H,15,16,17).
What are the key properties of [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
[1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 251.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).