5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C20H13F9N4O — CID 170147259

About 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 170147259) has the molecular formula C20H13F9N4O and a molecular weight of 496.33 g/mol. Its IUPAC name is 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
• PubChem CID: 170147259
• Molecular Formula: C20H13F9N4O
• Molecular Weight: 496.33 g/mol
• Exact Mass: 496.09
• IUPAC Name: 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
• SMILES: CC1(C(F)(F)F)CC=C(C(F)(F)F)C=C1COc1cc(-c2n[nH]nc2C#N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H13F9N4O/c1-17(20(27,28)29)3-2-11(18(21,22)23)6-13(17)9-34-14-5-10(4-12(7-14)19(24,25)26)16-15(8-30)31-33-32-16/h2,4-7H,3,9H2,1H3,(H,31,32,33)
• InChIKey: HLNCSVUIHRXIPL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.33
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

The IUPAC name of 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 170147259) is 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

What is the SMILES notation for 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

The canonical SMILES for 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is CC1(C(F)(F)F)CC=C(C(F)(F)F)C=C1COc1cc(-c2n[nH]nc2C#N)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

The InChIKey is HLNCSVUIHRXIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9N4O/c1-17(20(27,28)29)3-2-11(18(21,22)23)6-13(17)9-34-14-5-10(4-12(7-14)19(24,25)26)16-15(8-30)31-33-32-16/h2,4-7H,3,9H2,1H3,(H,31,32,33).

What are the key properties of 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?

5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 496.33 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).