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

C21H18BrF3N4OS — CID 139349597

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

2-[3-bromo-5-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349597) has the molecular formula C21H18BrF3N4OS and a molecular weight of 511.37 g/mol. Its IUPAC name is 2-[3-bromo-5-[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-[3-bromo-5-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139349597
• Molecular Formula: C21H18BrF3N4OS
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.03
• IUPAC Name: 2-[3-bromo-5-[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(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C21H18BrF3N4OS/c1-11(6-18-26-27-20(31)28(18)2)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)
• InChIKey: GDUXFRCJIUMCBF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	5.77
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-bromo-5-[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-[3-bromo-5-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349597) is 2-[3-bromo-5-[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-[3-bromo-5-[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-[3-bromo-5-[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(Br)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[3-bromo-5-[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 GDUXFRCJIUMCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4OS/c1-11(6-18-26-27-20(31)28(18)2)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).

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

2-[3-bromo-5-[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 511.37 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-[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 139349597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).