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

C15H14FN5OS — CID 2587309

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc(C)n2nc(SCC(=O)Nc3ccccc3F)nc2n1
InChIInChI=1S/C15H14FN5OS/c1-9-7-10(2)21-14(17-9)19-15(20-21)23-8-13(22)18-12-6-4-3-5-11(12)16/h3-7H,8H2,1-2H3,(H,18,22)
InChIKeyBARKFMZUMDWEBS-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.61
Rot. Bonds4

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 2587309) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID2587309
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc(C)n2nc(SCC(=O)Nc3ccccc3F)nc2n1
InChIInChI=1S/C15H14FN5OS/c1-9-7-10(2)21-14(17-9)19-15(20-21)23-8-13(22)18-12-6-4-3-5-11(12)16/h3-7H,8H2,1-2H3,(H,18,22)
InChIKeyBARKFMZUMDWEBS-UHFFFAOYSA-N
XLogP2.61
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 2587309) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3F)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is BARKFMZUMDWEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS/c1-9-7-10(2)21-14(17-9)19-15(20-21)23-8-13(22)18-12-6-4-3-5-11(12)16/h3-7H,8H2,1-2H3,(H,18,22).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 331.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 2587309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).