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

C20H17ClF3N3 — CID 20724898

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H17ClF3N3/c1-27-17(13-3-5-15(6-4-13)20(22,23)24)25-26-18(27)19(11-2-12-19)14-7-9-16(21)10-8-14/h3-10H,2,11-12H2,1H3
InChIKeyBTXMBHFNWIETNI-UHFFFAOYSA-N
MW391.82 g/mol
LogP5.62
Rot. Bonds3

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 20724898) has the molecular formula C20H17ClF3N3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID20724898
Molecular FormulaC20H17ClF3N3
Molecular Weight391.82 g/mol
Exact Mass391.11
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H17ClF3N3/c1-27-17(13-3-5-15(6-4-13)20(22,23)24)25-26-18(27)19(11-2-12-19)14-7-9-16(21)10-8-14/h3-10H,2,11-12H2,1H3
InChIKeyBTXMBHFNWIETNI-UHFFFAOYSA-N
XLogP5.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.82
LogP ≤ 55.62
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-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 20724898) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is BTXMBHFNWIETNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3/c1-27-17(13-3-5-15(6-4-13)20(22,23)24)25-26-18(27)19(11-2-12-19)14-7-9-16(21)10-8-14/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 391.82 g/mol, XLogP of 5.62, 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-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 20724898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).