2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

C18H14N4O2S — CID 66573848

IUPAC2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESCc1nnc(SCc2ccccc2)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N4O2S/c1-12-19-20-18(25-11-13-7-3-2-4-8-13)21(12)22-16(23)14-9-5-6-10-15(14)17(22)24/h2-10H,11H2,1H3
InChIKeyKGLPIROZELABPJ-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.81
Rot. Bonds4

About 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (PubChem CID 66573848) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
PubChem CID66573848
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESCc1nnc(SCc2ccccc2)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N4O2S/c1-12-19-20-18(25-11-13-7-3-2-4-8-13)21(12)22-16(23)14-9-5-6-10-15(14)17(22)24/h2-10H,11H2,1H3
InChIKeyKGLPIROZELABPJ-UHFFFAOYSA-N
XLogP2.81
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (CID 66573848) is 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is Cc1nnc(SCc2ccccc2)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The InChIKey is KGLPIROZELABPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-12-19-20-18(25-11-13-7-3-2-4-8-13)21(12)22-16(23)14-9-5-6-10-15(14)17(22)24/h2-10H,11H2,1H3.
What are the key properties of 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione has a molecular weight of 350.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 66573848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).