2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C16H14F3N5O2S — CID 2746254

IUPAC2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)no1
InChIInChI=1S/C16H14F3N5O2S/c1-9-7-12(23-26-9)14-21-22-15(24(14)2)27-8-13(25)20-11-5-3-10(4-6-11)16(17,18)19/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyVLERAKXYDMDVCJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.53
Rot. Bonds5

About 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 2746254) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID2746254
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)no1
InChIInChI=1S/C16H14F3N5O2S/c1-9-7-12(23-26-9)14-21-22-15(24(14)2)27-8-13(25)20-11-5-3-10(4-6-11)16(17,18)19/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyVLERAKXYDMDVCJ-UHFFFAOYSA-N
XLogP3.53
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 126534863
CID 126534863
N1-phenyl-2-{[4-methyl-5-(5-methylisoxazol-3-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2746257
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630
methyl 5-(5-methyl-3-isoxazolyl)-4-phenyl-4H-1,2,4-triazol-3-yl sulfide
CID 1228907
3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 127031148
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2086177
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2507501
2-(5-Benzyl-4-butyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 3181032
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 1154532
N1-phenyl-2-({4-methyl-5-[4-methyl-2-(5-methylisoxazol-3-yl)-1,3-thiazol-5-yl]-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2745786
2-[[5-[1-(dimethylamino)ethyl]-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 2999135
2-(5-Benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 651343

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 2746254) is 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)no1.
What is the InChIKey of 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VLERAKXYDMDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c1-9-7-12(23-26-9)14-21-22-15(24(14)2)27-8-13(25)20-11-5-3-10(4-6-11)16(17,18)19/h3-7H,8H2,1-2H3,(H,20,25).
What are the key properties of 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 397.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2746254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).