2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

C15H21F3N6OS — CID 17021718

IUPAC2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(SCC(=O)NCC(C)C)nnc1-c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C15H21F3N6OS/c1-5-24-13(10-6-11(15(16,17)18)23(4)22-10)20-21-14(24)26-8-12(25)19-7-9(2)3/h6,9H,5,7-8H2,1-4H3,(H,19,25)
InChIKeyUTUCGUSYCJBCNU-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.58
Rot. Bonds7

About 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 17021718) has the molecular formula C15H21F3N6OS and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID17021718
Molecular FormulaC15H21F3N6OS
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(SCC(=O)NCC(C)C)nnc1-c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C15H21F3N6OS/c1-5-24-13(10-6-11(15(16,17)18)23(4)22-10)20-21-14(24)26-8-12(25)19-7-9(2)3/h6,9H,5,7-8H2,1-4H3,(H,19,25)
InChIKeyUTUCGUSYCJBCNU-UHFFFAOYSA-N
XLogP2.58
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 17021718) is 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CCn1c(SCC(=O)NCC(C)C)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]-N-(2-methylpropyl)acetamide?
The InChIKey is UTUCGUSYCJBCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6OS/c1-5-24-13(10-6-11(15(16,17)18)23(4)22-10)20-21-14(24)26-8-12(25)19-7-9(2)3/h6,9H,5,7-8H2,1-4H3,(H,19,25).
What are the key properties of 2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[4-ethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 390.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 17021718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).