6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C24H30N4O3S — CID 91312066

IUPAC6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESO=C1CC(CCC2CCCC2)(C2CCCC2)OC(=O)C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C24H30N4O3S/c29-19-15-24(18-7-3-4-8-18,12-9-16-5-1-2-6-16)31-22(30)20(19)32-23-26-21(27-28-23)17-10-13-25-14-11-17/h10-11,13-14,16,18,20H,1-9,12,15H2,(H,26,27,28)
InChIKeyRYSZJDUISXVVNA-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.74
Rot. Bonds7

About 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91312066) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID91312066
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESO=C1CC(CCC2CCCC2)(C2CCCC2)OC(=O)C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C24H30N4O3S/c29-19-15-24(18-7-3-4-8-18,12-9-16-5-1-2-6-16)31-22(30)20(19)32-23-26-21(27-28-23)17-10-13-25-14-11-17/h10-11,13-14,16,18,20H,1-9,12,15H2,(H,26,27,28)
InChIKeyRYSZJDUISXVVNA-UHFFFAOYSA-N
XLogP4.74
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91312066) is 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is O=C1CC(CCC2CCCC2)(C2CCCC2)OC(=O)C1Sc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is RYSZJDUISXVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c29-19-15-24(18-7-3-4-8-18,12-9-16-5-1-2-6-16)31-22(30)20(19)32-23-26-21(27-28-23)17-10-13-25-14-11-17/h10-11,13-14,16,18,20H,1-9,12,15H2,(H,26,27,28).
What are the key properties of 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 454.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-(2-cyclopentylethyl)-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91312066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).