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

C15H14FN5O2S — CID 135831742

IUPAC2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1c(C)n2c(SCC(=O)Nc3ccccc3F)nnc2[nH]c1=O
InChIInChI=1S/C15H14FN5O2S/c1-8-9(2)21-14(18-13(8)23)19-20-15(21)24-7-12(22)17-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19,23)
InChIKeyPNAJSNOBVSSHNF-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.90
Rot. Bonds4

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

2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 135831742) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 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-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID135831742
Molecular FormulaC15H14FN5O2S
Molecular Weight347.38 g/mol
Exact Mass347.09
IUPAC Name2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1c(C)n2c(SCC(=O)Nc3ccccc3F)nnc2[nH]c1=O
InChIInChI=1S/C15H14FN5O2S/c1-8-9(2)21-14(18-13(8)23)19-20-15(21)24-7-12(22)17-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19,23)
InChIKeyPNAJSNOBVSSHNF-UHFFFAOYSA-N
XLogP1.90
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 136636964
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 86261888
N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135731963
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 7907006
3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732186
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
N-(2-fluorophenyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500604
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
N-(2-ethoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637263
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
N-(2-fluorophenyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 7183852
N-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135680500

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-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 135831742) is 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)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-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is Cc1c(C)n2c(SCC(=O)Nc3ccccc3F)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-(2-fluorophenyl)acetamide?
The InChIKey is PNAJSNOBVSSHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2S/c1-8-9(2)21-14(18-13(8)23)19-20-15(21)24-7-12(22)17-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,22)(H,18,19,23).
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-(2-fluorophenyl)acetamide?
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 347.38 g/mol, XLogP of 1.90, 4 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-(2-fluorophenyl)acetamide is sourced from PubChem (CID 135831742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).