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

C17H18N4OS — CID 2457762

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCc1cc(C)n2nc(SCCCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C17H18N4OS/c1-12-11-13(2)21-16(18-12)19-17(20-21)23-10-6-9-15(22)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyBFQOFJXZMDNCOZ-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.50
Rot. Bonds6

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

4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one (PubChem CID 2457762) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
PubChem CID2457762
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
SMILESCc1cc(C)n2nc(SCCCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C17H18N4OS/c1-12-11-13(2)21-16(18-12)19-17(20-21)23-10-6-9-15(22)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyBFQOFJXZMDNCOZ-UHFFFAOYSA-N
XLogP3.50
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.50
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-phenylbutan-1-one?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one (CID 2457762) is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one is Cc1cc(C)n2nc(SCCCC(=O)c3ccccc3)nc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one?
The InChIKey is BFQOFJXZMDNCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-11-13(2)21-16(18-12)19-17(20-21)23-10-6-9-15(22)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one?
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one has a molecular weight of 326.43 g/mol, XLogP of 3.50, 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-phenylbutan-1-one is sourced from PubChem (CID 2457762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).