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

C19H16Cl3N3 — CID 20724901

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(Cl)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H16Cl3N3/c1-25-17(15-8-7-14(21)11-16(15)22)23-24-18(25)19(9-2-10-19)12-3-5-13(20)6-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyWXIOFSFWRFRIPP-UHFFFAOYSA-N
MW392.72 g/mol
LogP5.91
Rot. Bonds3

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

3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 20724901) has the molecular formula C19H16Cl3N3 and a molecular weight of 392.72 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
PubChem CID20724901
Molecular FormulaC19H16Cl3N3
Molecular Weight392.72 g/mol
Exact Mass391.04
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(Cl)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H16Cl3N3/c1-25-17(15-8-7-14(21)11-16(15)22)23-24-18(25)19(9-2-10-19)12-3-5-13(20)6-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyWXIOFSFWRFRIPP-UHFFFAOYSA-N
XLogP5.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 55.91
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]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole (CID 20724901) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(Cl)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is WXIOFSFWRFRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3/c1-25-17(15-8-7-14(21)11-16(15)22)23-24-18(25)19(9-2-10-19)12-3-5-13(20)6-4-12/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 392.72 g/mol, XLogP of 5.91, 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]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 20724901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).