N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

C17H21F3N4O2S — CID 71793278

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1
InChIInChI=1S/C17H21F3N4O2S/c1-11(2)27-13-6-4-12(5-7-13)10-14(25)21-8-9-24-16(26)23(3)15(22-24)17(18,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,25)
InChIKeyWQAIOHUUMOFIBI-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.46
Rot. Bonds7

About N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 71793278) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID71793278
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1
InChIInChI=1S/C17H21F3N4O2S/c1-11(2)27-13-6-4-12(5-7-13)10-14(25)21-8-9-24-16(26)23(3)15(22-24)17(18,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,25)
InChIKeyWQAIOHUUMOFIBI-UHFFFAOYSA-N
XLogP2.46
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 71793278) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is WQAIOHUUMOFIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-11(2)27-13-6-4-12(5-7-13)10-14(25)21-8-9-24-16(26)23(3)15(22-24)17(18,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,25).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 402.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 71793278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).