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

C20H20ClN3 — CID 10315044

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIInChI=1S/C20H20ClN3/c1-14-6-3-4-7-17(14)18-22-23-19(24(18)2)20(12-5-13-20)15-8-10-16(21)11-9-15/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyBIRQMROLZMWVQO-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.91
Rot. Bonds3

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole (PubChem CID 10315044) has the molecular formula C20H20ClN3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole
PubChem CID10315044
Molecular FormulaC20H20ClN3
Molecular Weight337.85 g/mol
Exact Mass337.13
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIInChI=1S/C20H20ClN3/c1-14-6-3-4-7-17(14)18-22-23-19(24(18)2)20(12-5-13-20)15-8-10-16(21)11-9-15/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyBIRQMROLZMWVQO-UHFFFAOYSA-N
XLogP4.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole (CID 10315044) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is BIRQMROLZMWVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3/c1-14-6-3-4-7-17(14)18-22-23-19(24(18)2)20(12-5-13-20)15-8-10-16(21)11-9-15/h3-4,6-11H,5,12-13H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 337.85 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 10315044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).