3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C19H16ClF4N3O — CID 58243979

IUPAC3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClF4N3O/c1-18(2,28-15-9-8-11(21)10-14(15)20)17-26-25-16(27(17)3)12-6-4-5-7-13(12)19(22,23)24/h4-10H,1-3H3
InChIKeyXPEBUOUAFSFXEE-UHFFFAOYSA-N
MW413.80 g/mol
LogP5.61
Rot. Bonds4

About 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 58243979) has the molecular formula C19H16ClF4N3O and a molecular weight of 413.80 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID58243979
Molecular FormulaC19H16ClF4N3O
Molecular Weight413.80 g/mol
Exact Mass413.09
IUPAC Name3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClF4N3O/c1-18(2,28-15-9-8-11(21)10-14(15)20)17-26-25-16(27(17)3)12-6-4-5-7-13(12)19(22,23)24/h4-10H,1-3H3
InChIKeyXPEBUOUAFSFXEE-UHFFFAOYSA-N
XLogP5.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.80
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 58243979) is 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(F)cc1Cl.
What is the InChIKey of 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is XPEBUOUAFSFXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O/c1-18(2,28-15-9-8-11(21)10-14(15)20)17-26-25-16(27(17)3)12-6-4-5-7-13(12)19(22,23)24/h4-10H,1-3H3.
What are the key properties of 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 413.80 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58243979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).