2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one

About 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one (PubChem CID 70015872) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name	2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one
PubChem CID	70015872
Molecular Formula	C24H34N4O4S
Molecular Weight	474.63 g/mol
Exact Mass	474.23
IUPAC Name	2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one
SMILES	CCCCCOCCC1(C2CCCC2)CC(O)=C(Sc2nc3nc(C)cc(C)n3n2)C(=O)O1
InChI	InChI=1S/C24H34N4O4S/c1-4-5-8-12-31-13-11-24(18-9-6-7-10-18)15-19(29)20(21(30)32-24)33-23-26-22-25-16(2)14-17(3)28(22)27-23/h14,18,29H,4-13,15H2,1-3H3
InChIKey	MCHUEDQJGZZUBK-UHFFFAOYSA-N
XLogP	5.08
TPSA	98.84 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one?

The IUPAC name of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one (CID 70015872) is 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one.

What is the SMILES notation for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one?

The canonical SMILES for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one is CCCCCOCCC1(C2CCCC2)CC(O)=C(Sc2nc3nc(C)cc(C)n3n2)C(=O)O1.

What is the InChIKey of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one?

The InChIKey is MCHUEDQJGZZUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-4-5-8-12-31-13-11-24(18-9-6-7-10-18)15-19(29)20(21(30)32-24)33-23-26-22-25-16(2)14-17(3)28(22)27-23/h14,18,29H,4-13,15H2,1-3H3.

What are the key properties of 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one?

2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one has a molecular weight of 474.63 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-2-(2-pentoxyethyl)-3H-pyran-6-one is sourced from PubChem (CID 70015872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).