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

C10H4F4N4 — CID 23400467

IUPAC5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H4F4N4/c11-7-2-5(1-6(3-7)10(12,13)14)9-8(4-15)16-18-17-9/h1-3H,(H,16,17,18)
InChIKeyUAHNXWSNQYLWRT-UHFFFAOYSA-N
MW256.16 g/mol
LogP2.50
Rot. Bonds1

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

5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 23400467) has the molecular formula C10H4F4N4 and a molecular weight of 256.16 g/mol. Its IUPAC name is 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID23400467
Molecular FormulaC10H4F4N4
Molecular Weight256.16 g/mol
Exact Mass256.04
IUPAC Name5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H4F4N4/c11-7-2-5(1-6(3-7)10(12,13)14)9-8(4-15)16-18-17-9/h1-3H,(H,16,17,18)
InChIKeyUAHNXWSNQYLWRT-UHFFFAOYSA-N
XLogP2.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 23400467) is 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is UAHNXWSNQYLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F4N4/c11-7-2-5(1-6(3-7)10(12,13)14)9-8(4-15)16-18-17-9/h1-3H,(H,16,17,18).
What are the key properties of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 256.16 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 23400467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).