5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile

C17H9ClF3N5 — CID 122478152

IUPAC5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(/C=C/c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H9ClF3N5/c18-12-7-10(6-11(8-12)16-14(9-22)24-26-25-16)4-5-13-2-1-3-15(23-13)17(19,20)21/h1-8H,(H,24,25,26)/b5-4+
InChIKeyBOSYMWVGDSFKTD-SNAWJCMRSA-N
MW375.74 g/mol
LogP4.58
Rot. Bonds3

About 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478152) has the molecular formula C17H9ClF3N5 and a molecular weight of 375.74 g/mol. Its IUPAC name is 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478152
Molecular FormulaC17H9ClF3N5
Molecular Weight375.74 g/mol
Exact Mass375.05
IUPAC Name5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(/C=C/c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H9ClF3N5/c18-12-7-10(6-11(8-12)16-14(9-22)24-26-25-16)4-5-13-2-1-3-15(23-13)17(19,20)21/h1-8H,(H,24,25,26)/b5-4+
InChIKeyBOSYMWVGDSFKTD-SNAWJCMRSA-N
XLogP4.58
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122478152) is 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Cl)cc(/C=C/c2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is BOSYMWVGDSFKTD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H9ClF3N5/c18-12-7-10(6-11(8-12)16-14(9-22)24-26-25-16)4-5-13-2-1-3-15(23-13)17(19,20)21/h1-8H,(H,24,25,26)/b5-4+.
What are the key properties of 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 375.74 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).