2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

C11H11F3N6OS — CID 122158382

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C11H11F3N6OS/c1-5-3-6(2)16-10(15-5)22-4-7(21)17-9-18-8(19-20-9)11(12,13)14/h3H,4H2,1-2H3,(H2,17,18,19,20,21)
InChIKeySBSWTWVXKMTXCK-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.96
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 122158382) has the molecular formula C11H11F3N6OS and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID122158382
Molecular FormulaC11H11F3N6OS
Molecular Weight332.31 g/mol
Exact Mass332.07
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C11H11F3N6OS/c1-5-3-6(2)16-10(15-5)22-4-7(21)17-9-18-8(19-20-9)11(12,13)14/h3H,4H2,1-2H3,(H2,17,18,19,20,21)
InChIKeySBSWTWVXKMTXCK-UHFFFAOYSA-N
XLogP1.96
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 122158382) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2n[nH]c(C(F)(F)F)n2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is SBSWTWVXKMTXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6OS/c1-5-3-6(2)16-10(15-5)22-4-7(21)17-9-18-8(19-20-9)11(12,13)14/h3H,4H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 332.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 122158382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).