4-butyl-1-octyltriazole

C14H27N3 — CID 102039662

IUPAC4-butyl-1-octyltriazole
SMILESCCCCCCCCn1cc(CCCC)nn1
InChIInChI=1S/C14H27N3/c1-3-5-7-8-9-10-12-17-13-14(15-16-17)11-6-4-2/h13H,3-12H2,1-2H3
InChIKeyRMGISHUYIBWETI-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.98
Rot. Bonds10

About 4-butyl-1-octyltriazole

4-butyl-1-octyltriazole (PubChem CID 102039662) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-butyl-1-octyltriazole.

Molecular Properties

Compound Name4-butyl-1-octyltriazole
PubChem CID102039662
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4-butyl-1-octyltriazole
SMILESCCCCCCCCn1cc(CCCC)nn1
InChIInChI=1S/C14H27N3/c1-3-5-7-8-9-10-12-17-13-14(15-16-17)11-6-4-2/h13H,3-12H2,1-2H3
InChIKeyRMGISHUYIBWETI-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(Cyclohexylmethyl)triazol-1-yl]propyl]-4-methylpiperazine
CID 51354870
8-(4-Cyclopropyltriazol-1-yl)octylimino-ethenyl-oxidoazanium
CID 151124694
4-pentyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145985152
Ethenyl-[8-[4-(2-methylpropyl)triazol-1-yl]octylimino]-oxidoazanium
CID 149945424
Ethenyl-oxido-[8-(4-propan-2-yltriazol-1-yl)octylimino]azanium
CID 151830008
8-(4-Butyltriazol-1-yl)octylimino-ethenyl-oxidoazanium
CID 152122653
8-[4-(4-Cyanobutyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium
CID 152317462
2-(4-Pentyltriazol-1-yl)acetamide
CID 70692869
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145979402
1-(3-Methylbut-2-enyl)-4-pentyltriazole
CID 145979958
4-propyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145980431
4-pentyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145981409

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-octyltriazole?
The IUPAC name of 4-butyl-1-octyltriazole (CID 102039662) is 4-butyl-1-octyltriazole.
What is the SMILES notation for 4-butyl-1-octyltriazole?
The canonical SMILES for 4-butyl-1-octyltriazole is CCCCCCCCn1cc(CCCC)nn1.
What is the InChIKey of 4-butyl-1-octyltriazole?
The InChIKey is RMGISHUYIBWETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-3-5-7-8-9-10-12-17-13-14(15-16-17)11-6-4-2/h13H,3-12H2,1-2H3.
What are the key properties of 4-butyl-1-octyltriazole?
4-butyl-1-octyltriazole has a molecular weight of 237.39 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-octyltriazole is sourced from PubChem (CID 102039662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).