2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

C13H9F3N4O2S — CID 3609796

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1C(F)(F)F
InChIInChI=1S/C13H9F3N4O2S/c1-19-11(13(14,15)16)17-18-12(19)23-6-20-9(21)7-4-2-3-5-8(7)10(20)22/h2-5H,6H2,1H3
InChIKeyHPPBXXQBQUATKI-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.18
Rot. Bonds3

About 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 3609796) has the molecular formula C13H9F3N4O2S and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
PubChem CID3609796
Molecular FormulaC13H9F3N4O2S
Molecular Weight342.30 g/mol
Exact Mass342.04
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1C(F)(F)F
InChIInChI=1S/C13H9F3N4O2S/c1-19-11(13(14,15)16)17-18-12(19)23-6-20-9(21)7-4-2-3-5-8(7)10(20)22/h2-5H,6H2,1H3
InChIKeyHPPBXXQBQUATKI-UHFFFAOYSA-N
XLogP2.18
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione with MolForge

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4306158
1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2746703
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7995267
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330
N-[(1R)-1-(2-methylphenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40820149
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17446894
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137144429
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17450614
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3381295
2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 35949916

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (CID 3609796) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is Cn1c(SCN2C(=O)c3ccccc3C2=O)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is HPPBXXQBQUATKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2S/c1-19-11(13(14,15)16)17-18-12(19)23-6-20-9(21)7-4-2-3-5-8(7)10(20)22/h2-5H,6H2,1H3.
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 342.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 3609796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).