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

C19H17ClF3N3O — CID 44601377

IUPAC3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O/c1-18(2,27-13-10-8-12(20)9-11-13)17-25-24-16(26(17)3)14-6-4-5-7-15(14)19(21,22)23/h4-11H,1-3H3
InChIKeyBQEHNSJTSVBZOJ-UHFFFAOYSA-N
MW395.81 g/mol
LogP5.47
Rot. Bonds4

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

3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 44601377) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID44601377
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O/c1-18(2,27-13-10-8-12(20)9-11-13)17-25-24-16(26(17)3)14-6-4-5-7-15(14)19(21,22)23/h4-11H,1-3H3
InChIKeyBQEHNSJTSVBZOJ-UHFFFAOYSA-N
XLogP5.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 44601377) is 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is BQEHNSJTSVBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-18(2,27-13-10-8-12(20)9-11-13)17-25-24-16(26(17)3)14-6-4-5-7-15(14)19(21,22)23/h4-11H,1-3H3.
What are the key properties of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 395.81 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 44601377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).