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

C22H22ClFN4OS — CID 60515205

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C22H22ClFN4OS/c23-17-7-3-15(4-8-17)20-26-27-21(30)28(20)13-19(29)25-14-22(11-1-2-12-22)16-5-9-18(24)10-6-16/h3-10H,1-2,11-14H2,(H,25,29)(H,27,30)
InChIKeyOFNLABSMOYLFOO-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.03
Rot. Bonds6

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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide (PubChem CID 60515205) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
PubChem CID60515205
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C22H22ClFN4OS/c23-17-7-3-15(4-8-17)20-26-27-21(30)28(20)13-19(29)25-14-22(11-1-2-12-22)16-5-9-18(24)10-6-16/h3-10H,1-2,11-14H2,(H,25,29)(H,27,30)
InChIKeyOFNLABSMOYLFOO-UHFFFAOYSA-N
XLogP5.03
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.03
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-[[1-(4-fluorophenyl)cyclopentyl]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-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide (CID 60515205) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC1(c2ccc(F)cc2)CCCC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide?
The InChIKey is OFNLABSMOYLFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c23-17-7-3-15(4-8-17)20-26-27-21(30)28(20)13-19(29)25-14-22(11-1-2-12-22)16-5-9-18(24)10-6-16/h3-10H,1-2,11-14H2,(H,25,29)(H,27,30).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide has a molecular weight of 444.96 g/mol, XLogP of 5.03, 6 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-(4-fluorophenyl)cyclopentyl]methyl]acetamide is sourced from PubChem (CID 60515205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).