2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine

C16H31N5 — CID 102798574

IUPAC2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
SMILESCCCCCCCCc1nc(N2CCCC(N)C2C)n[nH]1
InChIInChI=1S/C16H31N5/c1-3-4-5-6-7-8-11-15-18-16(20-19-15)21-12-9-10-14(17)13(21)2/h13-14H,3-12,17H2,1-2H3,(H,18,19,20)
InChIKeyWVEXYGXMNODBRA-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.02
Rot. Bonds8

About 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine

2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine (PubChem CID 102798574) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine.

Molecular Properties

Compound Name2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
PubChem CID102798574
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
SMILESCCCCCCCCc1nc(N2CCCC(N)C2C)n[nH]1
InChIInChI=1S/C16H31N5/c1-3-4-5-6-7-8-11-15-18-16(20-19-15)21-12-9-10-14(17)13(21)2/h13-14H,3-12,17H2,1-2H3,(H,18,19,20)
InChIKeyWVEXYGXMNODBRA-UHFFFAOYSA-N
XLogP3.02
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.02
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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Related Compounds

1-(5-pentyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
CID 102793292
[1-(5-hexyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800743
1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-2-methylpiperidin-3-amine
CID 102798588
1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799158
2-methyl-1-[5-(2-methylcyclopentyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 107176897
(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797944
(3R)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797599
[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800741
2-methyl-1-[5-(2-methyloxolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798705
1-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798724
1-[5-(3-ethyl-1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102810405
1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798713

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
The IUPAC name of 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine (CID 102798574) is 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine.
What is the SMILES notation for 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
The canonical SMILES for 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine is CCCCCCCCc1nc(N2CCCC(N)C2C)n[nH]1.
What is the InChIKey of 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
The InChIKey is WVEXYGXMNODBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-3-4-5-6-7-8-11-15-18-16(20-19-15)21-12-9-10-14(17)13(21)2/h13-14H,3-12,17H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine has a molecular weight of 293.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine is sourced from PubChem (CID 102798574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).