5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole

C17H14F3N3O — CID 10382153

IUPAC5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
SMILESCc1nc(-c2cccc(-c3ccccc3OCC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C17H14F3N3O/c1-11-21-16(23-22-11)13-6-4-5-12(9-13)14-7-2-3-8-15(14)24-10-17(18,19)20/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyNNHBCGXXXQERGM-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.39
Rot. Bonds4

About 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole

5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole (PubChem CID 10382153) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
PubChem CID10382153
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
SMILESCc1nc(-c2cccc(-c3ccccc3OCC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C17H14F3N3O/c1-11-21-16(23-22-11)13-6-4-5-12(9-13)14-7-2-3-8-15(14)24-10-17(18,19)20/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyNNHBCGXXXQERGM-UHFFFAOYSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole (CID 10382153) is 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole is Cc1nc(-c2cccc(-c3ccccc3OCC(F)(F)F)c2)n[nH]1.
What is the InChIKey of 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
The InChIKey is NNHBCGXXXQERGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-11-21-16(23-22-11)13-6-4-5-12(9-13)14-7-2-3-8-15(14)24-10-17(18,19)20/h2-9H,10H2,1H3,(H,21,22,23).
What are the key properties of 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole?
5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole has a molecular weight of 333.31 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 10382153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).