5-hexyl-1H-1,2,4-triazol-3-amine

C8H16N4 — CID 4272574

IUPAC5-hexyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C8H16N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h2-6H2,1H3,(H3,9,10,11,12)
InChIKeyXGXOJXOGWHWNIS-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.51
Rot. Bonds5

About 5-hexyl-1H-1,2,4-triazol-3-amine

5-hexyl-1H-1,2,4-triazol-3-amine (PubChem CID 4272574) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-hexyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-hexyl-1H-1,2,4-triazol-3-amine
PubChem CID4272574
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name5-hexyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C8H16N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h2-6H2,1H3,(H3,9,10,11,12)
InChIKeyXGXOJXOGWHWNIS-UHFFFAOYSA-N
XLogP1.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-hexyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-hexyl-1H-1,2,4-triazol-3-amine (CID 4272574) is 5-hexyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-hexyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-hexyl-1H-1,2,4-triazol-3-amine is CCCCCCc1nc(N)n[nH]1.
What is the InChIKey of 5-hexyl-1H-1,2,4-triazol-3-amine?
The InChIKey is XGXOJXOGWHWNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-2-3-4-5-6-7-10-8(9)12-11-7/h2-6H2,1H3,(H3,9,10,11,12).
What are the key properties of 5-hexyl-1H-1,2,4-triazol-3-amine?
5-hexyl-1H-1,2,4-triazol-3-amine has a molecular weight of 168.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 4272574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).