5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

C18H12F3N3O2 — CID 139449120

IUPAC5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(25)26)23-24-22-15/h1-10H,(H,25,26)(H,22,23,24)/b10-3+
InChIKeyYURFLJGPCVXOLC-XCVCLJGOSA-N
MW359.31 g/mol
LogP4.36
Rot. Bonds4

About 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449120) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
PubChem CID139449120
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(25)26)23-24-22-15/h1-10H,(H,25,26)(H,22,23,24)/b10-3+
InChIKeyYURFLJGPCVXOLC-XCVCLJGOSA-N
XLogP4.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 139449081
5-[(E)-2-(2-fluorophenyl)ethenyl]-2H-triazole-4-carboxylic acid
CID 139449087
5-[(E)-2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 139449121
5-(3,4-dihydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250490
5-(1,2,3,4-tetrahydronaphthalen-2-yl)-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250530
5-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 155386966
5-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 155653355
5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 155653395
5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 155653414
5-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 155653418
5-[2-[4-[4-(pentafluoro-lambda6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
CID 155653578
5-[4-(4-fluorophenyl)phenyl]-2H-triazole-4-carboxylic acid
CID 156311740

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (CID 139449120) is 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is YURFLJGPCVXOLC-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(25)26)23-24-22-15/h1-10H,(H,25,26)(H,22,23,24)/b10-3+.
What are the key properties of 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 359.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).