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

C19H19ClN4O2S — CID 46525977

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide
SMILESCCCOc1ccccc1NC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C19H19ClN4O2S/c1-2-11-26-16-6-4-3-5-15(16)21-17(25)12-24-18(22-23-19(24)27)13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,25)(H,23,27)
InChIKeyBNTFUCBEURGNEB-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.69
Rot. Bonds7

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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide (PubChem CID 46525977) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide
PubChem CID46525977
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide
SMILESCCCOc1ccccc1NC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C19H19ClN4O2S/c1-2-11-26-16-6-4-3-5-15(16)21-17(25)12-24-18(22-23-19(24)27)13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,25)(H,23,27)
InChIKeyBNTFUCBEURGNEB-UHFFFAOYSA-N
XLogP4.69
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.69
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-ethoxyacetamide
CID 46540579
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-phenoxyethyl)acetamide
CID 27758281
N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46598291
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134056285
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572463
N-(2-ethylphenyl)-2-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 24543900
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-propoxyphenyl)propanamide
CID 46525988
N-[4-(2-methoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42011645
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-propoxyphenyl)acetamide
CID 24585994
N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 38507615
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide
CID 55725106

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide (CID 46525977) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide is CCCOc1ccccc1NC(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide?
The InChIKey is BNTFUCBEURGNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-2-11-26-16-6-4-3-5-15(16)21-17(25)12-24-18(22-23-19(24)27)13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,25)(H,23,27).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide has a molecular weight of 402.91 g/mol, XLogP of 4.69, 7 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-propoxyphenyl)acetamide is sourced from PubChem (CID 46525977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).