4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C21H16F6N4OS — CID 165378606

About 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 165378606) has the molecular formula C21H16F6N4OS and a molecular weight of 486.44 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• PubChem CID: 165378606
• Molecular Formula: C21H16F6N4OS
• Molecular Weight: 486.44 g/mol
• Exact Mass: 486.09
• IUPAC Name: 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• SMILES: Cn1c(CC(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C(F)(F)F)n[nH]c1=S
• InChI: InChI=1S/C21H16F6N4OS/c1-30-17(28-29-19(30)33)9-16(21(25,26)27)11-4-2-5-12(8-11)31-10-14-13(18(31)32)6-3-7-15(14)20(22,23)24/h2-8,16H,9-10H2,1H3,(H,29,33)
• InChIKey: WAYAVDDXZVTJMG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 165378606) is 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is Cn1c(CC(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C(F)(F)F)n[nH]c1=S.

What is the InChIKey of 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The InChIKey is WAYAVDDXZVTJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4OS/c1-30-17(28-29-19(30)33)9-16(21(25,26)27)11-4-2-5-12(8-11)31-10-14-13(18(31)32)6-3-7-15(14)20(22,23)24/h2-8,16H,9-10H2,1H3,(H,29,33).

What are the key properties of 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 486.44 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 165378606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).