3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

C20H20FN5O2S — CID 2998638

IUPAC3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCc1cc(C)n2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1
InChIInChI=1S/C20H20FN5O2S/c1-12-11-13(2)26-19(22-12)23-20(24-26)29-16-5-3-4-10-25(18(16)28)17(27)14-6-8-15(21)9-7-14/h6-9,11,16H,3-5,10H2,1-2H3
InChIKeySMVNGSKFQQCMEY-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.19
Rot. Bonds3

About 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 2998638) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID2998638
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCc1cc(C)n2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1
InChIInChI=1S/C20H20FN5O2S/c1-12-11-13(2)26-19(22-12)23-20(24-26)29-16-5-3-4-10-25(18(16)28)17(27)14-6-8-15(21)9-7-14/h6-9,11,16H,3-5,10H2,1-2H3
InChIKeySMVNGSKFQQCMEY-UHFFFAOYSA-N
XLogP3.19
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (CID 2998638) is 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is Cc1cc(C)n2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)nc2n1.
What is the InChIKey of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is SMVNGSKFQQCMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-12-11-13(2)26-19(22-12)23-20(24-26)29-16-5-3-4-10-25(18(16)28)17(27)14-6-8-15(21)9-7-14/h6-9,11,16H,3-5,10H2,1-2H3.
What are the key properties of 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 413.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 2998638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).