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

C21H17F6N3O — CID 58243472

IUPAC4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C1(Oc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C21H17F6N3O/c1-30-17(15-5-2-3-6-16(15)21(25,26)27)28-29-18(30)19(11-4-12-19)31-14-9-7-13(8-10-14)20(22,23)24/h2-3,5-10H,4,11-12H2,1H3
InChIKeyLHAVGJYZAOOBIU-UHFFFAOYSA-N
MW441.38 g/mol
LogP5.98
Rot. Bonds4

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

4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 58243472) has the molecular formula C21H17F6N3O and a molecular weight of 441.38 g/mol. Its IUPAC name is 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID58243472
Molecular FormulaC21H17F6N3O
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Name4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C1(Oc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C21H17F6N3O/c1-30-17(15-5-2-3-6-16(15)21(25,26)27)28-29-18(30)19(11-4-12-19)31-14-9-7-13(8-10-14)20(22,23)24/h2-3,5-10H,4,11-12H2,1H3
InChIKeyLHAVGJYZAOOBIU-UHFFFAOYSA-N
XLogP5.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 58243472) is 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C1(Oc2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is LHAVGJYZAOOBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O/c1-30-17(15-5-2-3-6-16(15)21(25,26)27)28-29-18(30)19(11-4-12-19)31-14-9-7-13(8-10-14)20(22,23)24/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 441.38 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58243472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).