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

C17H11F6N3O — CID 11625219

IUPAC4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OC(F)(F)F)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F6N3O/c1-26-14(10-6-2-4-8-12(10)16(18,19)20)24-25-15(26)11-7-3-5-9-13(11)27-17(21,22)23/h2-9H,1H3
InChIKeyDPCGGPAAWMXMJP-UHFFFAOYSA-N
MW387.28 g/mol
LogP5.07
Rot. Bonds3

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

4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11625219) has the molecular formula C17H11F6N3O and a molecular weight of 387.28 g/mol. Its IUPAC name is 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11625219
Molecular FormulaC17H11F6N3O
Molecular Weight387.28 g/mol
Exact Mass387.08
IUPAC Name4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OC(F)(F)F)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F6N3O/c1-26-14(10-6-2-4-8-12(10)16(18,19)20)24-25-15(26)11-7-3-5-9-13(11)27-17(21,22)23/h2-9H,1H3
InChIKeyDPCGGPAAWMXMJP-UHFFFAOYSA-N
XLogP5.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11625219) is 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2OC(F)(F)F)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is DPCGGPAAWMXMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O/c1-26-14(10-6-2-4-8-12(10)16(18,19)20)24-25-15(26)11-7-3-5-9-13(11)27-17(21,22)23/h2-9H,1H3.
What are the key properties of 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 387.28 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11625219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).