5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile

C17H12F6N4O — CID 170147359

IUPAC5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESC/C=C(\C=C(/C)Oc1ccc(-c2n[nH]nc2C#N)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F6N4O/c1-3-11(16(18,19)20)6-9(2)28-14-5-4-10(7-12(14)17(21,22)23)15-13(8-24)25-27-26-15/h3-7H,1-2H3,(H,25,26,27)/b9-6+,11-3+
InChIKeyHFOAPDDVGQMADR-GMHDTIIUSA-N
MW402.30 g/mol
LogP5.15
Rot. Bonds4

About 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile

5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile (PubChem CID 170147359) has the molecular formula C17H12F6N4O and a molecular weight of 402.30 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile
PubChem CID170147359
Molecular FormulaC17H12F6N4O
Molecular Weight402.30 g/mol
Exact Mass402.09
IUPAC Name5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile
SMILESC/C=C(\C=C(/C)Oc1ccc(-c2n[nH]nc2C#N)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F6N4O/c1-3-11(16(18,19)20)6-9(2)28-14-5-4-10(7-12(14)17(21,22)23)15-13(8-24)25-27-26-15/h3-7H,1-2H3,(H,25,26,27)/b9-6+,11-3+
InChIKeyHFOAPDDVGQMADR-GMHDTIIUSA-N
XLogP5.15
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile (CID 170147359) is 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile is C/C=C(\C=C(/C)Oc1ccc(-c2n[nH]nc2C#N)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is HFOAPDDVGQMADR-GMHDTIIUSA-N. The full InChI is InChI=1S/C17H12F6N4O/c1-3-11(16(18,19)20)6-9(2)28-14-5-4-10(7-12(14)17(21,22)23)15-13(8-24)25-27-26-15/h3-7H,1-2H3,(H,25,26,27)/b9-6+,11-3+.
What are the key properties of 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile?
5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 402.30 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-4-[(2E,4E)-4-(trifluoromethyl)hexa-2,4-dien-2-yl]oxyphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).