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

C8H16N4 — CID 60910939

IUPAC1-hexyl-1,2,4-triazol-3-amine
SMILESCCCCCCn1cnc(N)n1
InChIInChI=1S/C8H16N4/c1-2-3-4-5-6-12-7-10-8(9)11-12/h7H,2-6H2,1H3,(H2,9,11)
InChIKeyCPXQUBIXEAZBII-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.44
Rot. Bonds5

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

1-hexyl-1,2,4-triazol-3-amine (PubChem CID 60910939) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-hexyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-hexyl-1,2,4-triazol-3-amine
PubChem CID60910939
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name1-hexyl-1,2,4-triazol-3-amine
SMILESCCCCCCn1cnc(N)n1
InChIInChI=1S/C8H16N4/c1-2-3-4-5-6-12-7-10-8(9)11-12/h7H,2-6H2,1H3,(H2,9,11)
InChIKeyCPXQUBIXEAZBII-UHFFFAOYSA-N
XLogP1.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 1-hexyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-hexyl-1,2,4-triazol-3-amine (CID 60910939) is 1-hexyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-hexyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-hexyl-1,2,4-triazol-3-amine is CCCCCCn1cnc(N)n1.
What is the InChIKey of 1-hexyl-1,2,4-triazol-3-amine?
The InChIKey is CPXQUBIXEAZBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-2-3-4-5-6-12-7-10-8(9)11-12/h7H,2-6H2,1H3,(H2,9,11).
What are the key properties of 1-hexyl-1,2,4-triazol-3-amine?
1-hexyl-1,2,4-triazol-3-amine has a molecular weight of 168.24 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 60910939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).