4-fluoro-1-hexyl-5-(2-methylpropyl)triazole

C12H22FN3 — CID 69382570

IUPAC4-fluoro-1-hexyl-5-(2-methylpropyl)triazole
SMILESCCCCCCn1nnc(F)c1CC(C)C
InChIInChI=1S/C12H22FN3/c1-4-5-6-7-8-16-11(9-10(2)3)12(13)14-15-16/h10H,4-9H2,1-3H3
InChIKeyGWHVOQCKQAZRAA-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.20
Rot. Bonds7

About 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole

4-fluoro-1-hexyl-5-(2-methylpropyl)triazole (PubChem CID 69382570) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole.

Molecular Properties

Compound Name4-fluoro-1-hexyl-5-(2-methylpropyl)triazole
PubChem CID69382570
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name4-fluoro-1-hexyl-5-(2-methylpropyl)triazole
SMILESCCCCCCn1nnc(F)c1CC(C)C
InChIInChI=1S/C12H22FN3/c1-4-5-6-7-8-16-11(9-10(2)3)12(13)14-15-16/h10H,4-9H2,1-3H3
InChIKeyGWHVOQCKQAZRAA-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.20
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-Ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
CID 69381537
1-Ethyl-4-fluoro-5-(2-methylpropyl)triazole
CID 69381558
4-Fluoro-1-propan-2-yl-5-propyltriazole
CID 69381889
1-Hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
CID 69381948
5-Fluoro-4-(2-methylpropyl)-1-propyltriazole
CID 69381953
4-Butyl-5-fluoro-1-methyltriazole
CID 69381966
4-Butyl-5-fluoro-1-hexyltriazole
CID 69382035
5-Fluoro-1-hexyl-4-propan-2-yltriazole
CID 69382085
4-Fluoro-5-(2-methylpropyl)-1-propan-2-yltriazole
CID 69382176
5-Fluoro-1-methyl-4-(2-methylpropyl)triazole
CID 69382283
4-Fluoro-5-propan-2-yl-1-propyltriazole
CID 69382444
5-Butyl-4-fluoro-1-propyltriazole
CID 69382528

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole?
The IUPAC name of 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole (CID 69382570) is 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole.
What is the SMILES notation for 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole?
The canonical SMILES for 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole is CCCCCCn1nnc(F)c1CC(C)C.
What is the InChIKey of 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole?
The InChIKey is GWHVOQCKQAZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3/c1-4-5-6-7-8-16-11(9-10(2)3)12(13)14-15-16/h10H,4-9H2,1-3H3.
What are the key properties of 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole?
4-fluoro-1-hexyl-5-(2-methylpropyl)triazole has a molecular weight of 227.33 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-hexyl-5-(2-methylpropyl)triazole is sourced from PubChem (CID 69382570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).