1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole

C14H18FN3 — CID 25170669

IUPAC1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole
SMILESCCC[C@@H](CCn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3/c1-2-3-12(8-9-18-11-16-10-17-18)13-4-6-14(15)7-5-13/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyGEISEJBCEGCTFL-LBPRGKRZSA-N
MW247.32 g/mol
LogP3.39
Rot. Bonds6

About 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole

1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole (PubChem CID 25170669) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole
PubChem CID25170669
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole
SMILESCCC[C@@H](CCn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3/c1-2-3-12(8-9-18-11-16-10-17-18)13-4-6-14(15)7-5-13/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyGEISEJBCEGCTFL-LBPRGKRZSA-N
XLogP3.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Phenylmethyl)-1H-1,2,4-triazole
CID 22458
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
1-[(3R)-3-phenylpentyl]-1,2,4-triazole
CID 25170487
1-[(3R)-3-phenylheptyl]-1,2,4-triazole
CID 25170670
1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
CID 25170867
1-[(Z)-2,3-diphenylprop-2-enyl]-1,2,4-triazole
CID 91983064
1-Benzhydryl-1,2,4-triazole
CID 3361302
1-[(3R)-3-(4-fluorophenyl)pentyl]-1,2,4-triazole
CID 25170662
1-[(3S)-3-(4-fluorophenyl)pentyl]-1,2,4-triazole
CID 25170663
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664
1-[(3R)-3-phenylhexyl]-1,2,4-triazole
CID 25170667
1-[(3R)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole
CID 25170668

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole?
The IUPAC name of 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole (CID 25170669) is 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole is CCC[C@@H](CCn1cncn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole?
The InChIKey is GEISEJBCEGCTFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FN3/c1-2-3-12(8-9-18-11-16-10-17-18)13-4-6-14(15)7-5-13/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole?
1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole has a molecular weight of 247.32 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole is sourced from PubChem (CID 25170669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).