2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one

C24H31N4O3S+ — CID 58694948

IUPAC2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCC2CCCC2)(C2CCCC2)CC(O)=C1S[n+]1cnc(-c2ccncc2)[nH]1
InChIInChI=1S/C24H30N4O3S/c29-20-15-24(19-7-3-4-8-19,12-9-17-5-1-2-6-17)31-23(30)21(20)32-28-16-26-22(27-28)18-10-13-25-14-11-18/h10-11,13-14,16-17,19H,1-9,12,15H2,(H,29,30)/p+1
InChIKeySXCFKTJFSMJVBB-UHFFFAOYSA-O
MW455.60 g/mol
LogP4.87
Rot. Bonds7

About 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one

2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58694948) has the molecular formula C24H31N4O3S+ and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58694948
Molecular FormulaC24H31N4O3S+
Molecular Weight455.60 g/mol
Exact Mass455.21
IUPAC Name2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCC2CCCC2)(C2CCCC2)CC(O)=C1S[n+]1cnc(-c2ccncc2)[nH]1
InChIInChI=1S/C24H30N4O3S/c29-20-15-24(19-7-3-4-8-19,12-9-17-5-1-2-6-17)31-23(30)21(20)32-28-16-26-22(27-28)18-10-13-25-14-11-18/h10-11,13-14,16-17,19H,1-9,12,15H2,(H,29,30)/p+1
InChIKeySXCFKTJFSMJVBB-UHFFFAOYSA-O
XLogP4.87
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one (CID 58694948) is 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one is O=C1OC(CCC2CCCC2)(C2CCCC2)CC(O)=C1S[n+]1cnc(-c2ccncc2)[nH]1.
What is the InChIKey of 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is SXCFKTJFSMJVBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O3S/c29-20-15-24(19-7-3-4-8-19,12-9-17-5-1-2-6-17)31-23(30)21(20)32-28-16-26-22(27-28)18-10-13-25-14-11-18/h10-11,13-14,16-17,19H,1-9,12,15H2,(H,29,30)/p+1.
What are the key properties of 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one?
2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 455.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-2-ium-2-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58694948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).