3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole

C22H18Cl3N5 — CID 24810481

IUPAC3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole
SMILESCc1c(-c2n[nH]c(C3CCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl3N5/c1-12-19(22-26-21(27-28-22)14-3-2-4-14)29-30(18-10-9-16(24)11-17(18)25)20(12)13-5-7-15(23)8-6-13/h5-11,14H,2-4H2,1H3,(H,26,27,28)
InChIKeyCOYBSHFGXSKPHL-UHFFFAOYSA-N
MW458.78 g/mol
LogP6.86
Rot. Bonds4

About 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole

3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole (PubChem CID 24810481) has the molecular formula C22H18Cl3N5 and a molecular weight of 458.78 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole
PubChem CID24810481
Molecular FormulaC22H18Cl3N5
Molecular Weight458.78 g/mol
Exact Mass457.06
IUPAC Name3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole
SMILESCc1c(-c2n[nH]c(C3CCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl3N5/c1-12-19(22-26-21(27-28-22)14-3-2-4-14)29-30(18-10-9-16(24)11-17(18)25)20(12)13-5-7-15(23)8-6-13/h5-11,14H,2-4H2,1H3,(H,26,27,28)
InChIKeyCOYBSHFGXSKPHL-UHFFFAOYSA-N
XLogP6.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole (CID 24810481) is 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole is Cc1c(-c2n[nH]c(C3CCC3)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole?
The InChIKey is COYBSHFGXSKPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5/c1-12-19(22-26-21(27-28-22)14-3-2-4-14)29-30(18-10-9-16(24)11-17(18)25)20(12)13-5-7-15(23)8-6-13/h5-11,14H,2-4H2,1H3,(H,26,27,28).
What are the key properties of 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole?
3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole has a molecular weight of 458.78 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole is sourced from PubChem (CID 24810481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).