3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole

C12H24FN3 — CID 87803672

IUPAC3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(F)C1CCCC
InChIInChI=1S/C12H24FN3/c1-3-5-7-8-10-16-12(9-6-4-2)15(13)11-14-16/h11-12H,3-10H2,1-2H3
InChIKeyFQOCJDSZKNADEZ-UHFFFAOYSA-N
MW229.34 g/mol
LogP3.53
Rot. Bonds8

About 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole

3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole (PubChem CID 87803672) has the molecular formula C12H24FN3 and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
PubChem CID87803672
Molecular FormulaC12H24FN3
Molecular Weight229.34 g/mol
Exact Mass229.20
IUPAC Name3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(F)C1CCCC
InChIInChI=1S/C12H24FN3/c1-3-5-7-8-10-16-12(9-6-4-2)15(13)11-14-16/h11-12H,3-10H2,1-2H3
InChIKeyFQOCJDSZKNADEZ-UHFFFAOYSA-N
XLogP3.53
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69388534
2,3-dibutyl-4-(2-methylpropyl)-3H-1,2,4-triazole
CID 69382114
3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804422
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
2-butyl-3-ethyl-4-propan-2-yl-3H-1,2,4-triazole
CID 69387208
2-butyl-1-hexadecyl-3-octyl-2H-imidazole
CID 69391441
2-butyl-1,3-di(heptadecyl)-2H-imidazole
CID 69390303
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole?
The IUPAC name of 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole (CID 87803672) is 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole?
The canonical SMILES for 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole is CCCCCCN1N=CN(F)C1CCCC.
What is the InChIKey of 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole?
The InChIKey is FQOCJDSZKNADEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FN3/c1-3-5-7-8-10-16-12(9-6-4-2)15(13)11-14-16/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole?
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole has a molecular weight of 229.34 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole is sourced from PubChem (CID 87803672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).