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

C21H18F4N4OS — CID 165379075

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

2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379075) has the molecular formula C21H18F4N4OS and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165379075
• Molecular Formula: C21H18F4N4OS
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.11
• IUPAC Name: 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(Cc1n[nH]c(=S)n1C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)ccc1F
• InChI: InChI=1S/C21H18F4N4OS/c1-11(8-18-26-27-20(31)28(18)2)14-9-12(6-7-17(14)22)29-10-15-13(19(29)30)4-3-5-16(15)21(23,24)25/h3-7,9,11H,8,10H2,1-2H3,(H,27,31)
• InChIKey: NOZLIAVRVHOWGV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	5.14
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 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379075) is 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(Cc1n[nH]c(=S)n1C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)ccc1F.

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

The InChIKey is NOZLIAVRVHOWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4OS/c1-11(8-18-26-27-20(31)28(18)2)14-9-12(6-7-17(14)22)29-10-15-13(19(29)30)4-3-5-16(15)21(23,24)25/h3-7,9,11H,8,10H2,1-2H3,(H,27,31).

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

2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 450.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).