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

C21H19F3N4O2S — CID 139350982

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

2-[3-[1-hydroxy-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350982) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[3-[1-hydroxy-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-[1-hydroxy-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350982
• Molecular Formula: C21H19F3N4O2S
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.12
• IUPAC Name: 2-[3-[1-hydroxy-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(O)c1n[nH]c(=S)n1C
• InChI: InChI=1S/C21H19F3N4O2S/c1-11(17(29)18-25-26-20(31)27(18)2)12-5-3-6-13(9-12)28-10-15-14(19(28)30)7-4-8-16(15)21(22,23)24/h3-9,11,17,29H,10H2,1-2H3,(H,26,31)
• InChIKey: MVCIVSDNYCSSRX-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-hydroxy-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-[1-hydroxy-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350982) is 2-[3-[1-hydroxy-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-[1-hydroxy-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-[1-hydroxy-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(O)c1n[nH]c(=S)n1C.

What is the InChIKey of 2-[3-[1-hydroxy-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 MVCIVSDNYCSSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-11(17(29)18-25-26-20(31)27(18)2)12-5-3-6-13(9-12)28-10-15-14(19(28)30)7-4-8-16(15)21(22,23)24/h3-9,11,17,29H,10H2,1-2H3,(H,26,31).

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

2-[3-[1-hydroxy-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 448.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-hydroxy-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 139350982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).