5-hexyl-1H-1,2,4-triazole

C8H15N3 — CID 558136

IUPAC5-hexyl-1H-1,2,4-triazole
SMILESCCCCCCc1ncn[nH]1
InChIInChI=1S/C8H15N3/c1-2-3-4-5-6-8-9-7-10-11-8/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyWRTYTWBAUOUGPF-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.93
Rot. Bonds5

About 5-hexyl-1H-1,2,4-triazole

5-hexyl-1H-1,2,4-triazole (PubChem CID 558136) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 5-hexyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-hexyl-1H-1,2,4-triazole
PubChem CID558136
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name5-hexyl-1H-1,2,4-triazole
SMILESCCCCCCc1ncn[nH]1
InChIInChI=1S/C8H15N3/c1-2-3-4-5-6-8-9-7-10-11-8/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyWRTYTWBAUOUGPF-UHFFFAOYSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-triazole?
The IUPAC name of 5-hexyl-1H-1,2,4-triazole (CID 558136) is 5-hexyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-hexyl-1H-1,2,4-triazole?
The canonical SMILES for 5-hexyl-1H-1,2,4-triazole is CCCCCCc1ncn[nH]1.
What is the InChIKey of 5-hexyl-1H-1,2,4-triazole?
The InChIKey is WRTYTWBAUOUGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-2-3-4-5-6-8-9-7-10-11-8/h7H,2-6H2,1H3,(H,9,10,11).
What are the key properties of 5-hexyl-1H-1,2,4-triazole?
5-hexyl-1H-1,2,4-triazole has a molecular weight of 153.23 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1H-1,2,4-triazole is sourced from PubChem (CID 558136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).