1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione

C13H12N4O3S — CID 2871463

IUPAC1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1
InChIInChI=1S/C13H12N4O3S/c1-20-9-4-2-3-8(5-9)17-11(18)6-10(12(17)19)21-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16)
InChIKeyPJNLTEIBWVPFCV-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.24
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione

1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 2871463) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID2871463
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCOc1cccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1
InChIInChI=1S/C13H12N4O3S/c1-20-9-4-2-3-8(5-9)17-11(18)6-10(12(17)19)21-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16)
InChIKeyPJNLTEIBWVPFCV-UHFFFAOYSA-N
XLogP1.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
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 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 2871463) is 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is COc1cccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is PJNLTEIBWVPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-20-9-4-2-3-8(5-9)17-11(18)6-10(12(17)19)21-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16).
What are the key properties of 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 304.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2871463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).