2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide

C17H17FN6O2S — CID 135427597

IUPAC2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN6O2S/c1-9-15(27-8-14(25)19-13-6-4-12(18)5-7-13)11(3)24(23-9)17-20-16(26)10(2)21-22-17/h4-7H,8H2,1-3H3,(H,19,25)(H,20,22,26)
InChIKeyHOQAAHQSUZRRTO-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.15
Rot. Bonds5

About 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 135427597) has the molecular formula C17H17FN6O2S and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID135427597
Molecular FormulaC17H17FN6O2S
Molecular Weight388.43 g/mol
Exact Mass388.11
IUPAC Name2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN6O2S/c1-9-15(27-8-14(25)19-13-6-4-12(18)5-7-13)11(3)24(23-9)17-20-16(26)10(2)21-22-17/h4-7H,8H2,1-3H3,(H,19,25)(H,20,22,26)
InChIKeyHOQAAHQSUZRRTO-UHFFFAOYSA-N
XLogP2.15
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 135427597) is 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide is Cc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is HOQAAHQSUZRRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2S/c1-9-15(27-8-14(25)19-13-6-4-12(18)5-7-13)11(3)24(23-9)17-20-16(26)10(2)21-22-17/h4-7H,8H2,1-3H3,(H,19,25)(H,20,22,26).
What are the key properties of 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 388.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazol-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 135427597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).