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

C12H16N4O2S — CID 23936428

IUPAC1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncn[nH]2)C(=O)N1C1CCCCC1
InChIInChI=1S/C12H16N4O2S/c17-10-6-9(19-12-13-7-14-15-12)11(18)16(10)8-4-2-1-3-5-8/h7-9H,1-6H2,(H,13,14,15)
InChIKeyKLTZHYLFLHMXJQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.36
Rot. Bonds3

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

1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 23936428) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID23936428
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncn[nH]2)C(=O)N1C1CCCCC1
InChIInChI=1S/C12H16N4O2S/c17-10-6-9(19-12-13-7-14-15-12)11(18)16(10)8-4-2-1-3-5-8/h7-9H,1-6H2,(H,13,14,15)
InChIKeyKLTZHYLFLHMXJQ-UHFFFAOYSA-N
XLogP1.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2342823
N,N-dicyclohexyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2391135
N-cyclohexyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 709291
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785152
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785153
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706887
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706890
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706893
1-(2,6-dimethylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 16349833
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
CID 43638489
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638491
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cyclopentylpyrrolidine-2,5-dione
CID 43638493

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 23936428) is 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is O=C1CC(Sc2ncn[nH]2)C(=O)N1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is KLTZHYLFLHMXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c17-10-6-9(19-12-13-7-14-15-12)11(18)16(10)8-4-2-1-3-5-8/h7-9H,1-6H2,(H,13,14,15).
What are the key properties of 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 280.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 23936428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).