3-cyclohexyl-4,5-diphenyl-1,2,4-triazole

C20H21N3 — CID 58240241

IUPAC3-cyclohexyl-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(C3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17H,2,6-7,12-13H2
InChIKeyJAEHPKHFFVRAAD-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.98
Rot. Bonds3

About 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole

3-cyclohexyl-4,5-diphenyl-1,2,4-triazole (PubChem CID 58240241) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-4,5-diphenyl-1,2,4-triazole
PubChem CID58240241
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name3-cyclohexyl-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(C3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17H,2,6-7,12-13H2
InChIKeyJAEHPKHFFVRAAD-UHFFFAOYSA-N
XLogP4.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole (CID 58240241) is 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(C3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole?
The InChIKey is JAEHPKHFFVRAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17H,2,6-7,12-13H2.
What are the key properties of 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole?
3-cyclohexyl-4,5-diphenyl-1,2,4-triazole has a molecular weight of 303.41 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 58240241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).