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

C17H8F6N4O — CID 122479434

IUPAC5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cc(F)c(F)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F6N4O/c18-12-5-14(20)13(19)3-9(12)7-28-11-2-8(1-10(4-11)17(21,22)23)16-15(6-24)25-27-26-16/h1-5H,7H2,(H,25,26,27)
InChIKeyXCSNHBZQKDJEDE-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.36
Rot. Bonds4

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

5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479434) has the molecular formula C17H8F6N4O and a molecular weight of 398.27 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479434
Molecular FormulaC17H8F6N4O
Molecular Weight398.27 g/mol
Exact Mass398.06
IUPAC Name5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cc(F)c(F)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F6N4O/c18-12-5-14(20)13(19)3-9(12)7-28-11-2-8(1-10(4-11)17(21,22)23)16-15(6-24)25-27-26-16/h1-5H,7H2,(H,25,26,27)
InChIKeyXCSNHBZQKDJEDE-UHFFFAOYSA-N
XLogP4.36
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479434) is 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2cc(F)c(F)cc2F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is XCSNHBZQKDJEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N4O/c18-12-5-14(20)13(19)3-9(12)7-28-11-2-8(1-10(4-11)17(21,22)23)16-15(6-24)25-27-26-16/h1-5H,7H2,(H,25,26,27).
What are the key properties of 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 398.27 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).