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

C19H18ClN3 — CID 20724899

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18ClN3/c1-23-17(14-6-3-2-4-7-14)21-22-18(23)19(12-5-13-19)15-8-10-16(20)11-9-15/h2-4,6-11H,5,12-13H2,1H3
InChIKeyAMRNFCHSNOKVDZ-UHFFFAOYSA-N
MW323.83 g/mol
LogP4.61
Rot. Bonds3

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole (PubChem CID 20724899) has the molecular formula C19H18ClN3 and a molecular weight of 323.83 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole
PubChem CID20724899
Molecular FormulaC19H18ClN3
Molecular Weight323.83 g/mol
Exact Mass323.12
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole
SMILESCn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18ClN3/c1-23-17(14-6-3-2-4-7-14)21-22-18(23)19(12-5-13-19)15-8-10-16(20)11-9-15/h2-4,6-11H,5,12-13H2,1H3
InChIKeyAMRNFCHSNOKVDZ-UHFFFAOYSA-N
XLogP4.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 54.61
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-phenyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole (CID 20724899) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole is Cn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is AMRNFCHSNOKVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3/c1-23-17(14-6-3-2-4-7-14)21-22-18(23)19(12-5-13-19)15-8-10-16(20)11-9-15/h2-4,6-11H,5,12-13H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 323.83 g/mol, XLogP of 4.61, 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-phenyl-1,2,4-triazole is sourced from PubChem (CID 20724899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).