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

C21H18F4N4OS — CID 139350024

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

2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350024) has the molecular formula C21H18F4N4OS and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350024
• Molecular Formula: C21H18F4N4OS
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.11
• IUPAC Name: 2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C[C@H](Cc1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)c1n[nH]c(=S)n1C
• InChI: InChI=1S/C21H18F4N4OS/c1-11(18-26-27-20(31)28(18)2)6-12-7-13(22)9-14(8-12)29-10-16-15(19(29)30)4-3-5-17(16)21(23,24)25/h3-5,7-9,11H,6,10H2,1-2H3,(H,27,31)/t11-/m1/s1
• InChIKey: DLUNWAJMQZLHLW-LLVKDONJSA-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-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350024) is 2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)c1n[nH]c(=S)n1C.

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

The InChIKey is DLUNWAJMQZLHLW-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18F4N4OS/c1-11(18-26-27-20(31)28(18)2)6-12-7-13(22)9-14(8-12)29-10-16-15(19(29)30)4-3-5-17(16)21(23,24)25/h3-5,7-9,11H,6,10H2,1-2H3,(H,27,31)/t11-/m1/s1.

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

2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]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-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).