2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C19H17F3N4OS — CID 25403084

IUPAC2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1n[nH]c(=S)n1Cc1ccccc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)15-8-6-13(7-9-15)11-23-17(27)10-16-24-25-18(28)26(16)12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,27)(H,25,28)
InChIKeyUOXXJEAMMDHLER-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.87
Rot. Bonds6

About 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 25403084) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID25403084
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1n[nH]c(=S)n1Cc1ccccc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)15-8-6-13(7-9-15)11-23-17(27)10-16-24-25-18(28)26(16)12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,27)(H,25,28)
InChIKeyUOXXJEAMMDHLER-UHFFFAOYSA-N
XLogP3.87
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 27167963
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide
CID 41490393
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 46896159
2-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 37423988
4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 3725535
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071
N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836139

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 25403084) is 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cc1n[nH]c(=S)n1Cc1ccccc1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is UOXXJEAMMDHLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)15-8-6-13(7-9-15)11-23-17(27)10-16-24-25-18(28)26(16)12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,27)(H,25,28).
What are the key properties of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 406.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 25403084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).