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

C19H16N4O3S — CID 2542856

IUPAC2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCOc1cccc(-c2nnc(SCN3C(=O)c4ccccc4C3=O)n2C)c1
InChIInChI=1S/C19H16N4O3S/c1-22-16(12-6-5-7-13(10-12)26-2)20-21-19(22)27-11-23-17(24)14-8-3-4-9-15(14)18(23)25/h3-10H,11H2,1-2H3
InChIKeyWFVSARXJGKGBJH-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.84
Rot. Bonds5

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

2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 2542856) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
PubChem CID2542856
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESCOc1cccc(-c2nnc(SCN3C(=O)c4ccccc4C3=O)n2C)c1
InChIInChI=1S/C19H16N4O3S/c1-22-16(12-6-5-7-13(10-12)26-2)20-21-19(22)27-11-23-17(24)14-8-3-4-9-15(14)18(23)25/h3-10H,11H2,1-2H3
InChIKeyWFVSARXJGKGBJH-UHFFFAOYSA-N
XLogP2.84
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (CID 2542856) is 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is COc1cccc(-c2nnc(SCN3C(=O)c4ccccc4C3=O)n2C)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is WFVSARXJGKGBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-22-16(12-6-5-7-13(10-12)26-2)20-21-19(22)27-11-23-17(24)14-8-3-4-9-15(14)18(23)25/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 380.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 2542856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).