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

C15H16N4O2S — CID 2927108

IUPAC1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)c1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1
InChIInChI=1S/C15H16N4O2S/c1-9(2)10-3-5-11(6-4-10)19-13(20)7-12(14(19)21)22-15-16-8-17-18-15/h3-6,8-9,12H,7H2,1-2H3,(H,16,17,18)
InChIKeyCGHBASCAOXAUII-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.35
Rot. Bonds4

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

1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 2927108) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID2927108
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)c1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1
InChIInChI=1S/C15H16N4O2S/c1-9(2)10-3-5-11(6-4-10)19-13(20)7-12(14(19)21)22-15-16-8-17-18-15/h3-6,8-9,12H,7H2,1-2H3,(H,16,17,18)
InChIKeyCGHBASCAOXAUII-UHFFFAOYSA-N
XLogP2.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 2927108) is 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is CC(C)c1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is CGHBASCAOXAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9(2)10-3-5-11(6-4-10)19-13(20)7-12(14(19)21)22-15-16-8-17-18-15/h3-6,8-9,12H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 316.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2927108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).