2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione

C19H13ClN4O3S — CID 66573850

IUPAC2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13ClN4O3S/c1-11-21-22-19(28-10-16(25)12-6-8-13(20)9-7-12)23(11)24-17(26)14-4-2-3-5-15(14)18(24)27/h2-9H,10H2,1H3
InChIKeyMHTXIUDJEYNXAT-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.15
Rot. Bonds5

About 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione

2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione (PubChem CID 66573850) has the molecular formula C19H13ClN4O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
PubChem CID66573850
Molecular FormulaC19H13ClN4O3S
Molecular Weight412.86 g/mol
Exact Mass412.04
IUPAC Name2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13ClN4O3S/c1-11-21-22-19(28-10-16(25)12-6-8-13(20)9-7-12)23(11)24-17(26)14-4-2-3-5-15(14)18(24)27/h2-9H,10H2,1H3
InChIKeyMHTXIUDJEYNXAT-UHFFFAOYSA-N
XLogP3.15
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.15
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-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione (CID 66573850) is 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione is Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The InChIKey is MHTXIUDJEYNXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S/c1-11-21-22-19(28-10-16(25)12-6-8-13(20)9-7-12)23(11)24-17(26)14-4-2-3-5-15(14)18(24)27/h2-9H,10H2,1H3.
What are the key properties of 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione has a molecular weight of 412.86 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 66573850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).