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

C16H8F4N4 — CID 90468609

IUPAC5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(-c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H8F4N4/c17-13-6-11(5-12(7-13)16(18,19)20)9-2-1-3-10(4-9)15-14(8-21)22-24-23-15/h1-7H,(H,22,23,24)
InChIKeyICXWJSQYWYNCND-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.17
Rot. Bonds2

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

5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 90468609) has the molecular formula C16H8F4N4 and a molecular weight of 332.26 g/mol. Its IUPAC name is 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID90468609
Molecular FormulaC16H8F4N4
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Name5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(-c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H8F4N4/c17-13-6-11(5-12(7-13)16(18,19)20)9-2-1-3-10(4-9)15-14(8-21)22-24-23-15/h1-7H,(H,22,23,24)
InChIKeyICXWJSQYWYNCND-UHFFFAOYSA-N
XLogP4.17
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 90468609) is 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(-c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is ICXWJSQYWYNCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N4/c17-13-6-11(5-12(7-13)16(18,19)20)9-2-1-3-10(4-9)15-14(8-21)22-24-23-15/h1-7H,(H,22,23,24).
What are the key properties of 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 332.26 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 90468609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).