3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

C23H26ClN3 — CID 44576752

IUPAC3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(C(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H26ClN3/c1-22(2,3)17-8-6-16(7-9-17)20-25-26-21(27(20)4)23(14-5-15-23)18-10-12-19(24)13-11-18/h6-13H,5,14-15H2,1-4H3
InChIKeyNYCVQZBNPJYEDN-UHFFFAOYSA-N
MW379.94 g/mol
LogP5.90
Rot. Bonds3

About 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 44576752) has the molecular formula C23H26ClN3 and a molecular weight of 379.94 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID44576752
Molecular FormulaC23H26ClN3
Molecular Weight379.94 g/mol
Exact Mass379.18
IUPAC Name3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(C(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H26ClN3/c1-22(2,3)17-8-6-16(7-9-17)20-25-26-21(27(20)4)23(14-5-15-23)18-10-12-19(24)13-11-18/h6-13H,5,14-15H2,1-4H3
InChIKeyNYCVQZBNPJYEDN-UHFFFAOYSA-N
XLogP5.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.94
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (CID 44576752) is 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(C(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is NYCVQZBNPJYEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3/c1-22(2,3)17-8-6-16(7-9-17)20-25-26-21(27(20)4)23(14-5-15-23)18-10-12-19(24)13-11-18/h6-13H,5,14-15H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 379.94 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).