5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole

C17H11ClF3N7O — CID 24998991

IUPAC5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole
SMILESFC(F)(F)c1cccc(-c2cnnn2-c2cc(Cl)ccc2OCc2nn[nH]n2)c1
InChIInChI=1S/C17H11ClF3N7O/c18-12-4-5-15(29-9-16-23-25-26-24-16)13(7-12)28-14(8-22-27-28)10-2-1-3-11(6-10)17(19,20)21/h1-8H,9H2,(H,23,24,25,26)
InChIKeyUAQCPHYYEDIPKG-UHFFFAOYSA-N
MW421.77 g/mol
LogP3.70
Rot. Bonds5

About 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole

5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole (PubChem CID 24998991) has the molecular formula C17H11ClF3N7O and a molecular weight of 421.77 g/mol. Its IUPAC name is 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole
PubChem CID24998991
Molecular FormulaC17H11ClF3N7O
Molecular Weight421.77 g/mol
Exact Mass421.07
IUPAC Name5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole
SMILESFC(F)(F)c1cccc(-c2cnnn2-c2cc(Cl)ccc2OCc2nn[nH]n2)c1
InChIInChI=1S/C17H11ClF3N7O/c18-12-4-5-15(29-9-16-23-25-26-24-16)13(7-12)28-14(8-22-27-28)10-2-1-3-11(6-10)17(19,20)21/h1-8H,9H2,(H,23,24,25,26)
InChIKeyUAQCPHYYEDIPKG-UHFFFAOYSA-N
XLogP3.70
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole?
The IUPAC name of 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole (CID 24998991) is 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole is FC(F)(F)c1cccc(-c2cnnn2-c2cc(Cl)ccc2OCc2nn[nH]n2)c1.
What is the InChIKey of 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole?
The InChIKey is UAQCPHYYEDIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N7O/c18-12-4-5-15(29-9-16-23-25-26-24-16)13(7-12)28-14(8-22-27-28)10-2-1-3-11(6-10)17(19,20)21/h1-8H,9H2,(H,23,24,25,26).
What are the key properties of 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole?
5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole has a molecular weight of 421.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]triazol-1-yl]phenoxy]methyl]-2H-tetrazole is sourced from PubChem (CID 24998991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).