2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide

C20H20ClFN4O2S — CID 42572463

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O2S/c21-15-5-3-14(4-6-15)19-24-25-20(29)26(19)13-18(27)23-11-1-2-12-28-17-9-7-16(22)8-10-17/h3-10H,1-2,11-13H2,(H,23,27)(H,25,29)
InChIKeySXLRHCZCJHQWKU-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.38
Rot. Bonds9

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide (PubChem CID 42572463) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
PubChem CID42572463
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O2S/c21-15-5-3-14(4-6-15)19-24-25-20(29)26(19)13-18(27)23-11-1-2-12-28-17-9-7-16(22)8-10-17/h3-10H,1-2,11-13H2,(H,23,27)(H,25,29)
InChIKeySXLRHCZCJHQWKU-UHFFFAOYSA-N
XLogP4.38
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-phenoxyethyl)acetamide
CID 27758281
N-[2-[[2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 24668487
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55436154
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
CID 60515205
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]acetamide
CID 46592766
N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24553375
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55953926
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24548404
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide
CID 46525977
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 18149561

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide (CID 42572463) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCCCOc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide?
The InChIKey is SXLRHCZCJHQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c21-15-5-3-14(4-6-15)19-24-25-20(29)26(19)13-18(27)23-11-1-2-12-28-17-9-7-16(22)8-10-17/h3-10H,1-2,11-13H2,(H,23,27)(H,25,29).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide has a molecular weight of 434.92 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-[4-(4-fluorophenoxy)butyl]acetamide is sourced from PubChem (CID 42572463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).