5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile

C17H10BrF3N4O — CID 122477524

IUPAC5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Br)cc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10BrF3N4O/c18-13-5-11(16-15(8-22)23-25-24-16)6-14(7-13)26-9-10-2-1-3-12(4-10)17(19,20)21/h1-7H,9H2,(H,23,24,25)
InChIKeyKEGRXKBKQAGZTE-UHFFFAOYSA-N
MW423.19 g/mol
LogP4.70
Rot. Bonds4

About 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477524) has the molecular formula C17H10BrF3N4O and a molecular weight of 423.19 g/mol. Its IUPAC name is 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477524
Molecular FormulaC17H10BrF3N4O
Molecular Weight423.19 g/mol
Exact Mass422.00
IUPAC Name5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Br)cc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H10BrF3N4O/c18-13-5-11(16-15(8-22)23-25-24-16)6-14(7-13)26-9-10-2-1-3-12(4-10)17(19,20)21/h1-7H,9H2,(H,23,24,25)
InChIKeyKEGRXKBKQAGZTE-UHFFFAOYSA-N
XLogP4.70
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122477524) is 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Br)cc(OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is KEGRXKBKQAGZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N4O/c18-13-5-11(16-15(8-22)23-25-24-16)6-14(7-13)26-9-10-2-1-3-12(4-10)17(19,20)21/h1-7H,9H2,(H,23,24,25).
What are the key properties of 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 423.19 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).