3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione

C21H20BrF3N4S — CID 139350453

IUPAC3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1C)c1cc(Br)cc(N2Cc3cccc(C(F)(F)F)c3C2)c1
InChIInChI=1S/C21H20BrF3N4S/c1-12(6-19-26-27-20(30)28(19)2)14-7-15(22)9-16(8-14)29-10-13-4-3-5-18(17(13)11-29)21(23,24)25/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,27,30)
InChIKeyNJVIARIJXLLWBT-UHFFFAOYSA-N
MW497.38 g/mol
LogP6.13
Rot. Bonds4

About 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 139350453) has the molecular formula C21H20BrF3N4S and a molecular weight of 497.38 g/mol. Its IUPAC name is 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID139350453
Molecular FormulaC21H20BrF3N4S
Molecular Weight497.38 g/mol
Exact Mass496.05
IUPAC Name3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1n[nH]c(=S)n1C)c1cc(Br)cc(N2Cc3cccc(C(F)(F)F)c3C2)c1
InChIInChI=1S/C21H20BrF3N4S/c1-12(6-19-26-27-20(30)28(19)2)14-7-15(22)9-16(8-14)29-10-13-4-3-5-18(17(13)11-29)21(23,24)25/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,27,30)
InChIKeyNJVIARIJXLLWBT-UHFFFAOYSA-N
XLogP6.13
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 139350453) is 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione is CC(Cc1n[nH]c(=S)n1C)c1cc(Br)cc(N2Cc3cccc(C(F)(F)F)c3C2)c1.
What is the InChIKey of 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NJVIARIJXLLWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4S/c1-12(6-19-26-27-20(30)28(19)2)14-7-15(22)9-16(8-14)29-10-13-4-3-5-18(17(13)11-29)21(23,24)25/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,27,30).
What are the key properties of 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 497.38 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-bromo-5-[4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]propyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139350453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).