1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine

C16H31N5 — CID 102799158

IUPAC1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
SMILESCCCCCCCc1nc(N2CCC(C(C)N)CC2)n[nH]1
InChIInChI=1S/C16H31N5/c1-3-4-5-6-7-8-15-18-16(20-19-15)21-11-9-14(10-12-21)13(2)17/h13-14H,3-12,17H2,1-2H3,(H,18,19,20)
InChIKeyPFEDWEIENRDLJW-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.88
Rot. Bonds8

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

1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine (PubChem CID 102799158) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
PubChem CID102799158
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
SMILESCCCCCCCc1nc(N2CCC(C(C)N)CC2)n[nH]1
InChIInChI=1S/C16H31N5/c1-3-4-5-6-7-8-15-18-16(20-19-15)21-11-9-14(10-12-21)13(2)17/h13-14H,3-12,17H2,1-2H3,(H,18,19,20)
InChIKeyPFEDWEIENRDLJW-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(5-hexyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800743
1-[1-[5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799212
[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800741
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)-4-methylpiperidin-4-yl]methanamine
CID 102800942
(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
2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
CID 102798574
1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799146
[1-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800666
1-[3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]propan-2-amine
CID 83891348
2-[3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 83884650

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine (CID 102799158) is 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine is CCCCCCCc1nc(N2CCC(C(C)N)CC2)n[nH]1.
What is the InChIKey of 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
The InChIKey is PFEDWEIENRDLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-3-4-5-6-7-8-15-18-16(20-19-15)21-11-9-14(10-12-21)13(2)17/h13-14H,3-12,17H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine?
1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine has a molecular weight of 293.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 102799158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).