5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile

C18H12ClF3N4 — CID 170147250

IUPAC5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1=CC(/C=C/c2cccc(C(F)(F)F)c2)CC(Cl)=C1
InChIInChI=1S/C18H12ClF3N4/c19-15-8-12(6-13(9-15)17-16(10-23)24-26-25-17)5-4-11-2-1-3-14(7-11)18(20,21)22/h1-7,9,12H,8H2,(H,24,25,26)/b5-4+
InChIKeyOVHKRJPKUQUUFJ-SNAWJCMRSA-N
MW376.77 g/mol
LogP4.93
Rot. Bonds3

About 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile

5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile (PubChem CID 170147250) has the molecular formula C18H12ClF3N4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile
PubChem CID170147250
Molecular FormulaC18H12ClF3N4
Molecular Weight376.77 g/mol
Exact Mass376.07
IUPAC Name5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1=CC(/C=C/c2cccc(C(F)(F)F)c2)CC(Cl)=C1
InChIInChI=1S/C18H12ClF3N4/c19-15-8-12(6-13(9-15)17-16(10-23)24-26-25-17)5-4-11-2-1-3-14(7-11)18(20,21)22/h1-7,9,12H,8H2,(H,24,25,26)/b5-4+
InChIKeyOVHKRJPKUQUUFJ-SNAWJCMRSA-N
XLogP4.93
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile (CID 170147250) is 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1C1=CC(/C=C/c2cccc(C(F)(F)F)c2)CC(Cl)=C1.
What is the InChIKey of 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile?
The InChIKey is OVHKRJPKUQUUFJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H12ClF3N4/c19-15-8-12(6-13(9-15)17-16(10-23)24-26-25-17)5-4-11-2-1-3-14(7-11)18(20,21)22/h1-7,9,12H,8H2,(H,24,25,26)/b5-4+.
What are the key properties of 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile?
5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile has a molecular weight of 376.77 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).