4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one

C17H17FN4OS — CID 2473957

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCc1cc(C)n2nc(SCCCC(=O)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C17H17FN4OS/c1-11-10-12(2)22-16(19-11)20-17(21-22)24-9-3-4-15(23)13-5-7-14(18)8-6-13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYJKXBXXEDIBGCL-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.64
Rot. Bonds6

About 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one

4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 2473957) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
PubChem CID2473957
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCc1cc(C)n2nc(SCCCC(=O)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C17H17FN4OS/c1-11-10-12(2)22-16(19-11)20-17(21-22)24-9-3-4-15(23)13-5-7-14(18)8-6-13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYJKXBXXEDIBGCL-UHFFFAOYSA-N
XLogP3.64
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one (CID 2473957) is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one is Cc1cc(C)n2nc(SCCCC(=O)c3ccc(F)cc3)nc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is YJKXBXXEDIBGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-11-10-12(2)22-16(19-11)20-17(21-22)24-9-3-4-15(23)13-5-7-14(18)8-6-13/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one?
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 344.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 2473957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).