2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide

C18H14ClF3N4OS2 — CID 39977223

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C18H14ClF3N4OS2/c19-12-4-3-5-13(8-12)26-11-23-25-17(26)28-9-16(27)24-14-6-1-2-7-15(14)29-10-18(20,21)22/h1-8,11H,9-10H2,(H,24,27)
InChIKeyBPNHIGJYIDZTQS-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.31
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (PubChem CID 39977223) has the molecular formula C18H14ClF3N4OS2 and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
PubChem CID39977223
Molecular FormulaC18H14ClF3N4OS2
Molecular Weight458.92 g/mol
Exact Mass458.02
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C18H14ClF3N4OS2/c19-12-4-3-5-13(8-12)26-11-23-25-17(26)28-9-16(27)24-14-6-1-2-7-15(14)29-10-18(20,21)22/h1-8,11H,9-10H2,(H,24,27)
InChIKeyBPNHIGJYIDZTQS-UHFFFAOYSA-N
XLogP5.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]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-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (CID 39977223) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The InChIKey is BPNHIGJYIDZTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS2/c19-12-4-3-5-13(8-12)26-11-23-25-17(26)28-9-16(27)24-14-6-1-2-7-15(14)29-10-18(20,21)22/h1-8,11H,9-10H2,(H,24,27).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide has a molecular weight of 458.92 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 39977223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).