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

C10H3ClF4N4 — CID 122477074

IUPAC5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C10H3ClF4N4/c11-6-2-4(10(13,14)15)1-5(8(6)12)9-7(3-16)17-19-18-9/h1-2H,(H,17,18,19)
InChIKeyTXWIHKBNLKIMCI-UHFFFAOYSA-N
MW290.61 g/mol
LogP3.15
Rot. Bonds1

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

5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477074) has the molecular formula C10H3ClF4N4 and a molecular weight of 290.61 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477074
Molecular FormulaC10H3ClF4N4
Molecular Weight290.61 g/mol
Exact Mass290.00
IUPAC Name5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C10H3ClF4N4/c11-6-2-4(10(13,14)15)1-5(8(6)12)9-7(3-16)17-19-18-9/h1-2H,(H,17,18,19)
InChIKeyTXWIHKBNLKIMCI-UHFFFAOYSA-N
XLogP3.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122477074) is 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is TXWIHKBNLKIMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF4N4/c11-6-2-4(10(13,14)15)1-5(8(6)12)9-7(3-16)17-19-18-9/h1-2H,(H,17,18,19).
What are the key properties of 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 290.61 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).