1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole

C15H21N3O — CID 25170485

IUPAC1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole
SMILESCCC[C@H](CCn1cncn1)c1ccc(OC)cc1
InChIInChI=1S/C15H21N3O/c1-3-4-13(9-10-18-12-16-11-17-18)14-5-7-15(19-2)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeySCOUYOIYHUKZFE-CYBMUJFWSA-N
MW259.35 g/mol
LogP3.26
Rot. Bonds7

About 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole

1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole (PubChem CID 25170485) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole
PubChem CID25170485
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole
SMILESCCC[C@H](CCn1cncn1)c1ccc(OC)cc1
InChIInChI=1S/C15H21N3O/c1-3-4-13(9-10-18-12-16-11-17-18)14-5-7-15(19-2)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m1/s1
InChIKeySCOUYOIYHUKZFE-CYBMUJFWSA-N
XLogP3.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole?
The IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole (CID 25170485) is 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole is CCC[C@H](CCn1cncn1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole?
The InChIKey is SCOUYOIYHUKZFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-4-13(9-10-18-12-16-11-17-18)14-5-7-15(19-2)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole?
1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole has a molecular weight of 259.35 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole is sourced from PubChem (CID 25170485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).