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

C24H30N4O3S — CID 58762704

IUPAC2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCC2CCCC2)(C2CCCC2)CC(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/h10-11,13-14,16,18,29H,1-9,12,15H2,(H,26,27,28)
InChIKeyJIRQRPZYPMAWNA-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.57
Rot. Bonds7

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

2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762704) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-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-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762704
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCC2CCCC2)(C2CCCC2)CC(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/h10-11,13-14,16,18,29H,1-9,12,15H2,(H,26,27,28)
InChIKeyJIRQRPZYPMAWNA-UHFFFAOYSA-N
XLogP5.57
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-3-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-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762704) is 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-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-3-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-3-yl)sulfanyl]-3H-pyran-6-one is O=C1OC(CCC2CCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is JIRQRPZYPMAWNA-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/h10-11,13-14,16,18,29H,1-9,12,15H2,(H,26,27,28).
What are the key properties of 2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 454.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).