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

C21H24ClN5OS — CID 55725106

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide
SMILESCCN(CCNC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1ccccc1C
InChIInChI=1S/C21H24ClN5OS/c1-3-26(18-7-5-4-6-15(18)2)13-12-23-19(28)14-27-20(24-25-21(27)29)16-8-10-17(22)11-9-16/h4-11H,3,12-14H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyUSZPISFHBWKQPI-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.21
Rot. Bonds8

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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide (PubChem CID 55725106) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide
PubChem CID55725106
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide
SMILESCCN(CCNC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1ccccc1C
InChIInChI=1S/C21H24ClN5OS/c1-3-26(18-7-5-4-6-15(18)2)13-12-23-19(28)14-27-20(24-25-21(27)29)16-8-10-17(22)11-9-16/h4-11H,3,12-14H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyUSZPISFHBWKQPI-UHFFFAOYSA-N
XLogP4.21
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-phenoxyethyl)acetamide
CID 27758281
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 24546924
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24544109
N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24553375
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538474
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572463
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46522464
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 24646441
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
CID 27698436
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55436154

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide (CID 55725106) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide is CCN(CCNC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)c1ccccc1C.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide?
The InChIKey is USZPISFHBWKQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-3-26(18-7-5-4-6-15(18)2)13-12-23-19(28)14-27-20(24-25-21(27)29)16-8-10-17(22)11-9-16/h4-11H,3,12-14H2,1-2H3,(H,23,28)(H,25,29).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide has a molecular weight of 429.98 g/mol, XLogP of 4.21, 8 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-[2-(N-ethyl-2-methylanilino)ethyl]acetamide is sourced from PubChem (CID 55725106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).