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

C17H12F5N3O — CID 11595804

IUPAC3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OC(F)F)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F5N3O/c1-25-14(10-6-2-4-8-12(10)17(20,21)22)23-24-15(25)11-7-3-5-9-13(11)26-16(18)19/h2-9,16H,1H3
InChIKeyTYFFATWJXTWJOA-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.77
Rot. Bonds4

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

3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11595804) has the molecular formula C17H12F5N3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11595804
Molecular FormulaC17H12F5N3O
Molecular Weight369.29 g/mol
Exact Mass369.09
IUPAC Name3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OC(F)F)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F5N3O/c1-25-14(10-6-2-4-8-12(10)17(20,21)22)23-24-15(25)11-7-3-5-9-13(11)26-16(18)19/h2-9,16H,1H3
InChIKeyTYFFATWJXTWJOA-UHFFFAOYSA-N
XLogP4.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11595804) is 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2OC(F)F)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is TYFFATWJXTWJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O/c1-25-14(10-6-2-4-8-12(10)17(20,21)22)23-24-15(25)11-7-3-5-9-13(11)26-16(18)19/h2-9,16H,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 369.29 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11595804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).