2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C16H16FN5O2S — CID 135732184

IUPAC2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1c(C)n2c(SCC(=O)NCc3ccc(F)cc3)nnc2[nH]c1=O
InChIInChI=1S/C16H16FN5O2S/c1-9-10(2)22-15(19-14(9)24)20-21-16(22)25-8-13(23)18-7-11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyJXFHUEOGEOYLQC-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.58
Rot. Bonds5

About 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 135732184) has the molecular formula C16H16FN5O2S and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID135732184
Molecular FormulaC16H16FN5O2S
Molecular Weight361.40 g/mol
Exact Mass361.10
IUPAC Name2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1c(C)n2c(SCC(=O)NCc3ccc(F)cc3)nnc2[nH]c1=O
InChIInChI=1S/C16H16FN5O2S/c1-9-10(2)22-15(19-14(9)24)20-21-16(22)25-8-13(23)18-7-11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3,(H,18,23)(H,19,20,24)
InChIKeyJXFHUEOGEOYLQC-UHFFFAOYSA-N
XLogP1.58
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 135732184) is 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1c(C)n2c(SCC(=O)NCc3ccc(F)cc3)nnc2[nH]c1=O.
What is the InChIKey of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JXFHUEOGEOYLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S/c1-9-10(2)22-15(19-14(9)24)20-21-16(22)25-8-13(23)18-7-11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3,(H,18,23)(H,19,20,24).
What are the key properties of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 361.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 135732184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).