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

C18H14ClF3N4OS — CID 27515071

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N4OS/c19-14-6-4-12(5-7-14)16-24-25-17(28)26(16)10-15(27)23-9-11-2-1-3-13(8-11)18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28)
InChIKeyPLWWZFJCRYAXJE-UHFFFAOYSA-N
MW426.85 g/mol
LogP4.60
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 27515071) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID27515071
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N4OS/c19-14-6-4-12(5-7-14)16-24-25-17(28)26(16)10-15(27)23-9-11-2-1-3-13(8-11)18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28)
InChIKeyPLWWZFJCRYAXJE-UHFFFAOYSA-N
XLogP4.60
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 27515071) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is PLWWZFJCRYAXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c19-14-6-4-12(5-7-14)16-24-25-17(28)26(16)10-15(27)23-9-11-2-1-3-13(8-11)18(20,21)22/h1-8H,9-10H2,(H,23,27)(H,25,28).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 426.85 g/mol, XLogP of 4.60, 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-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 27515071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).