(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C17H18N4O3S — CID 8819785

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCCCC(=O)c1cccs1
InChIInChI=1S/C17H18N4O3S/c1-11-13(12(2)21-17(20-11)18-10-19-21)9-16(23)24-7-3-5-14(22)15-6-4-8-25-15/h4,6,8,10H,3,5,7,9H2,1-2H3
InChIKeyCAAPFRNKJVVLIY-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.55
Rot. Bonds7

About (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8819785) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8819785
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCCCC(=O)c1cccs1
InChIInChI=1S/C17H18N4O3S/c1-11-13(12(2)21-17(20-11)18-10-19-21)9-16(23)24-7-3-5-14(22)15-6-4-8-25-15/h4,6,8,10H,3,5,7,9H2,1-2H3
InChIKeyCAAPFRNKJVVLIY-UHFFFAOYSA-N
XLogP2.55
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8819785) is (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is Cc1nc2ncnn2c(C)c1CC(=O)OCCCC(=O)c1cccs1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is CAAPFRNKJVVLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11-13(12(2)21-17(20-11)18-10-19-21)9-16(23)24-7-3-5-14(22)15-6-4-8-25-15/h4,6,8,10H,3,5,7,9H2,1-2H3.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
(4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 358.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8819785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).