5-chloro-4-fluoro-1-hexyltriazole

C8H13ClFN3 — CID 69386198

IUPAC5-chloro-4-fluoro-1-hexyltriazole
SMILESCCCCCCn1nnc(F)c1Cl
InChIInChI=1S/C8H13ClFN3/c1-2-3-4-5-6-13-7(9)8(10)11-12-13/h2-6H2,1H3
InChIKeyVONQOAZCVXMKLX-UHFFFAOYSA-N
MW205.66 g/mol
LogP2.65
Rot. Bonds5

About 5-chloro-4-fluoro-1-hexyltriazole

5-chloro-4-fluoro-1-hexyltriazole (PubChem CID 69386198) has the molecular formula C8H13ClFN3 and a molecular weight of 205.66 g/mol. Its IUPAC name is 5-chloro-4-fluoro-1-hexyltriazole.

Molecular Properties

Compound Name5-chloro-4-fluoro-1-hexyltriazole
PubChem CID69386198
Molecular FormulaC8H13ClFN3
Molecular Weight205.66 g/mol
Exact Mass205.08
IUPAC Name5-chloro-4-fluoro-1-hexyltriazole
SMILESCCCCCCn1nnc(F)c1Cl
InChIInChI=1S/C8H13ClFN3/c1-2-3-4-5-6-13-7(9)8(10)11-12-13/h2-6H2,1H3
InChIKeyVONQOAZCVXMKLX-UHFFFAOYSA-N
XLogP2.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 52.65
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

5-chloro-1-hexyl-4-propan-2-yltriazole
CID 69382422
5-fluoro-1-hexyl-4-methyltriazole
CID 69387798
1-butyl-4,5-difluorotriazole
CID 69383142
5-butyl-4-fluoro-1-propyltriazole
CID 69382528
5-tert-butyl-1-hexyl-4-methyltriazole
CID 69388356
5-methyl-1-octyltetrazole
CID 20685309
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
4-bromo-1-hexyl-5-propyltriazole
CID 69388967
4,5-ditert-butyl-1-hexyltriazole
CID 69387197
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-1-hexyltriazole?
The IUPAC name of 5-chloro-4-fluoro-1-hexyltriazole (CID 69386198) is 5-chloro-4-fluoro-1-hexyltriazole.
What is the SMILES notation for 5-chloro-4-fluoro-1-hexyltriazole?
The canonical SMILES for 5-chloro-4-fluoro-1-hexyltriazole is CCCCCCn1nnc(F)c1Cl.
What is the InChIKey of 5-chloro-4-fluoro-1-hexyltriazole?
The InChIKey is VONQOAZCVXMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClFN3/c1-2-3-4-5-6-13-7(9)8(10)11-12-13/h2-6H2,1H3.
What are the key properties of 5-chloro-4-fluoro-1-hexyltriazole?
5-chloro-4-fluoro-1-hexyltriazole has a molecular weight of 205.66 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-1-hexyltriazole is sourced from PubChem (CID 69386198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).