(4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H16N4O3S — CID 7862740

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCCCC(=O)c3cccs3)nc2n1
InChIInChI=1S/C16H16N4O3S/c1-10-9-11(2)20-16(17-10)18-14(19-20)15(22)23-7-3-5-12(21)13-6-4-8-24-13/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyVTKHEZLYROVOEX-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.62
Rot. Bonds6

About (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7862740) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7862740
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCCCC(=O)c3cccs3)nc2n1
InChIInChI=1S/C16H16N4O3S/c1-10-9-11(2)20-16(17-10)18-14(19-20)15(22)23-7-3-5-12(21)13-6-4-8-24-13/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyVTKHEZLYROVOEX-UHFFFAOYSA-N
XLogP2.62
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.62
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) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7862740) is (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCCCC(=O)c3cccs3)nc2n1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VTKHEZLYROVOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-9-11(2)20-16(17-10)18-14(19-20)15(22)23-7-3-5-12(21)13-6-4-8-24-13/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(4-oxo-4-thiophen-2-ylbutyl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.62, 6 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) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7862740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).