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

C18H13ClF3N3O — CID 57073512

IUPAC5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cccc(C2OC2(Cc2ncn[nH]2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H13ClF3N3O/c19-14-6-4-12(5-7-14)17(9-15-23-10-24-25-15)16(26-17)11-2-1-3-13(8-11)18(20,21)22/h1-8,10,16H,9H2,(H,23,24,25)
InChIKeyGQNYAEZPAULEPQ-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.69
Rot. Bonds4

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

5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 57073512) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID57073512
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cccc(C2OC2(Cc2ncn[nH]2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H13ClF3N3O/c19-14-6-4-12(5-7-14)17(9-15-23-10-24-25-15)16(26-17)11-2-1-3-13(8-11)18(20,21)22/h1-8,10,16H,9H2,(H,23,24,25)
InChIKeyGQNYAEZPAULEPQ-UHFFFAOYSA-N
XLogP4.69
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole (CID 57073512) is 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole is FC(F)(F)c1cccc(C2OC2(Cc2ncn[nH]2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is GQNYAEZPAULEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-14-6-4-12(5-7-14)17(9-15-23-10-24-25-15)16(26-17)11-2-1-3-13(8-11)18(20,21)22/h1-8,10,16H,9H2,(H,23,24,25).
What are the key properties of 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole?
5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 379.77 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 57073512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).