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

C18H10ClF3N4 — CID 90469258

IUPAC5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H10ClF3N4/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/h1-9H,(H,24,25,26)/b5-4+
InChIKeyNCICTULDSZOZDG-SNAWJCMRSA-N
MW374.75 g/mol
LogP5.19
Rot. Bonds3

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

5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 90469258) has the molecular formula C18H10ClF3N4 and a molecular weight of 374.75 g/mol. Its IUPAC name is 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID90469258
Molecular FormulaC18H10ClF3N4
Molecular Weight374.75 g/mol
Exact Mass374.05
IUPAC Name5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H10ClF3N4/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/h1-9H,(H,24,25,26)/b5-4+
InChIKeyNCICTULDSZOZDG-SNAWJCMRSA-N
XLogP5.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.75
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile (CID 90469258) is 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Cl)cc(/C=C/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is NCICTULDSZOZDG-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H10ClF3N4/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/h1-9H,(H,24,25,26)/b5-4+.
What are the key properties of 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 374.75 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 90469258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).