1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole

C18H15F4N3O — CID 69223169

IUPAC1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole
SMILESCCn1nc(CF)nc1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H15F4N3O/c1-2-25-17(23-16(11-19)24-25)13-7-5-6-12(10-13)14-8-3-4-9-15(14)26-18(20,21)22/h3-10H,2,11H2,1H3
InChIKeyZBTWVUHAXYOYJI-UHFFFAOYSA-N
MW365.33 g/mol
LogP5.00
Rot. Bonds5

About 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole

1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole (PubChem CID 69223169) has the molecular formula C18H15F4N3O and a molecular weight of 365.33 g/mol. Its IUPAC name is 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole
PubChem CID69223169
Molecular FormulaC18H15F4N3O
Molecular Weight365.33 g/mol
Exact Mass365.12
IUPAC Name1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole
SMILESCCn1nc(CF)nc1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H15F4N3O/c1-2-25-17(23-16(11-19)24-25)13-7-5-6-12(10-13)14-8-3-4-9-15(14)26-18(20,21)22/h3-10H,2,11H2,1H3
InChIKeyZBTWVUHAXYOYJI-UHFFFAOYSA-N
XLogP5.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole (CID 69223169) is 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole is CCn1nc(CF)nc1-c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole?
The InChIKey is ZBTWVUHAXYOYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O/c1-2-25-17(23-16(11-19)24-25)13-7-5-6-12(10-13)14-8-3-4-9-15(14)26-18(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole?
1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole has a molecular weight of 365.33 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(fluoromethyl)-5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 69223169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).