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

C19H16ClF3N4OS — CID 24545535

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4OS/c1-11(13-3-2-4-14(9-13)19(21,22)23)24-16(28)10-27-17(25-26-18(27)29)12-5-7-15(20)8-6-12/h2-9,11H,10H2,1H3,(H,24,28)(H,26,29)
InChIKeyABIGTNLQQWQGTC-UHFFFAOYSA-N
MW440.88 g/mol
LogP5.16
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 24545535) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID24545535
Molecular FormulaC19H16ClF3N4OS
Molecular Weight440.88 g/mol
Exact Mass440.07
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4OS/c1-11(13-3-2-4-14(9-13)19(21,22)23)24-16(28)10-27-17(25-26-18(27)29)12-5-7-15(20)8-6-12/h2-9,11H,10H2,1H3,(H,24,28)(H,26,29)
InChIKeyABIGTNLQQWQGTC-UHFFFAOYSA-N
XLogP5.16
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.16
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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 42236857
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46588498
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51950284
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27797565
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51949765
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 24646441
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46598291
5-chloro-2-fluoro-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 25444134
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 24545535) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is CC(NC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is ABIGTNLQQWQGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c1-11(13-3-2-4-14(9-13)19(21,22)23)24-16(28)10-27-17(25-26-18(27)29)12-5-7-15(20)8-6-12/h2-9,11H,10H2,1H3,(H,24,28)(H,26,29).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 440.88 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 24545535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).