2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C16H17F6N7O2S — CID 4769126

IUPAC2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2N=C(C)CC2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C16H17F6N7O2S/c1-4-28-12(9-5-10(15(17,18)19)27(3)26-9)23-24-13(28)32-7-11(30)29-14(31,16(20,21)22)6-8(2)25-29/h5,31H,4,6-7H2,1-3H3
InChIKeySVSWJJRXLJMCDQ-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.67
Rot. Bonds5

About 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4769126) has the molecular formula C16H17F6N7O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID4769126
Molecular FormulaC16H17F6N7O2S
Molecular Weight485.41 g/mol
Exact Mass485.11
IUPAC Name2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2N=C(C)CC2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C16H17F6N7O2S/c1-4-28-12(9-5-10(15(17,18)19)27(3)26-9)23-24-13(28)32-7-11(30)29-14(31,16(20,21)22)6-8(2)25-29/h5,31H,4,6-7H2,1-3H3
InChIKeySVSWJJRXLJMCDQ-UHFFFAOYSA-N
XLogP2.67
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 4769126) is 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCn1c(SCC(=O)N2N=C(C)CC2(O)C(F)(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is SVSWJJRXLJMCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N7O2S/c1-4-28-12(9-5-10(15(17,18)19)27(3)26-9)23-24-13(28)32-7-11(30)29-14(31,16(20,21)22)6-8(2)25-29/h5,31H,4,6-7H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 485.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4769126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).