2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C19H15F3N4O2S — CID 135844729

IUPAC2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)13-7-4-8-14(10-13)23-16(27)11-29-18-24-17(28)15(25-26-18)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,23,27)(H,24,26,28)
InChIKeyBIMSQQPZPRUFDO-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.51
Rot. Bonds6

About 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135844729) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135844729
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)13-7-4-8-14(10-13)23-16(27)11-29-18-24-17(28)15(25-26-18)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,23,27)(H,24,26,28)
InChIKeyBIMSQQPZPRUFDO-UHFFFAOYSA-N
XLogP3.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135406746
CID 135406746
CID 135411087
CID 135411087
CID 5037865
CID 5037865
CID 18580758
CID 18580758
CID 135416460
CID 135416460
CID 135428287
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CID 135433191
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CID 135437943
CID 135437943

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135844729) is 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(Cc2ccccc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BIMSQQPZPRUFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c20-19(21,22)13-7-4-8-14(10-13)23-16(27)11-29-18-24-17(28)15(25-26-18)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,23,27)(H,24,26,28).
What are the key properties of 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 420.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135844729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).