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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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).