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

C13H19N5O2S — CID 43638499

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione
SMILESNc1nc(SC2CC(=O)N(C3CCCCCC3)C2=O)n[nH]1
InChIInChI=1S/C13H19N5O2S/c14-12-15-13(17-16-12)21-9-7-10(19)18(11(9)20)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H3,14,15,16,17)
InChIKeyKJYFYTLNZIAZKD-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.33
Rot. Bonds3

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

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione (PubChem CID 43638499) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione
PubChem CID43638499
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione
SMILESNc1nc(SC2CC(=O)N(C3CCCCCC3)C2=O)n[nH]1
InChIInChI=1S/C13H19N5O2S/c14-12-15-13(17-16-12)21-9-7-10(19)18(11(9)20)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H3,14,15,16,17)
InChIKeyKJYFYTLNZIAZKD-UHFFFAOYSA-N
XLogP1.33
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
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 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione (CID 43638499) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione is Nc1nc(SC2CC(=O)N(C3CCCCCC3)C2=O)n[nH]1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
The InChIKey is KJYFYTLNZIAZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c14-12-15-13(17-16-12)21-9-7-10(19)18(11(9)20)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H3,14,15,16,17).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione has a molecular weight of 309.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).