3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione

C13H19N5O2S — CID 61468894

IUPAC3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione
SMILESCn1c(N)nnc1SC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H19N5O2S/c1-17-12(14)15-16-13(17)21-9-7-10(19)18(11(9)20)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H2,14,15)
InChIKeyNXJCAMDQTXQMAW-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.95
Rot. Bonds3

About 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione

3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione (PubChem CID 61468894) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione
PubChem CID61468894
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione
SMILESCn1c(N)nnc1SC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C13H19N5O2S/c1-17-12(14)15-16-13(17)21-9-7-10(19)18(11(9)20)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H2,14,15)
InChIKeyNXJCAMDQTXQMAW-UHFFFAOYSA-N
XLogP0.95
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
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 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione (CID 61468894) is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione is Cn1c(N)nnc1SC1CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
The InChIKey is NXJCAMDQTXQMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-17-12(14)15-16-13(17)21-9-7-10(19)18(11(9)20)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H2,14,15).
What are the key properties of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione?
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione has a molecular weight of 309.40 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione is sourced from PubChem (CID 61468894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).