3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one

C13H20N4O3S — CID 56799805

IUPAC3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1CCCn2ncnc21
InChIInChI=1S/C13H20N4O3S/c18-12(6-9-21(19,20)11-4-1-2-5-11)16-7-3-8-17-13(16)14-10-15-17/h10-11H,1-9H2
InChIKeyOVXLUULSQXFJSW-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.76
Rot. Bonds4

About 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one

3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one (PubChem CID 56799805) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one
PubChem CID56799805
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1CCCn2ncnc21
InChIInChI=1S/C13H20N4O3S/c18-12(6-9-21(19,20)11-4-1-2-5-11)16-7-3-8-17-13(16)14-10-15-17/h10-11H,1-9H2
InChIKeyOVXLUULSQXFJSW-UHFFFAOYSA-N
XLogP0.76
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one?
The IUPAC name of 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one (CID 56799805) is 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one.
What is the SMILES notation for 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one?
The canonical SMILES for 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one is O=C(CCS(=O)(=O)C1CCCC1)N1CCCn2ncnc21.
What is the InChIKey of 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one?
The InChIKey is OVXLUULSQXFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c18-12(6-9-21(19,20)11-4-1-2-5-11)16-7-3-8-17-13(16)14-10-15-17/h10-11H,1-9H2.
What are the key properties of 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one?
3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one has a molecular weight of 312.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfonyl-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)propan-1-one is sourced from PubChem (CID 56799805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).