N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H24N4O3S — CID 31285281

IUPACN-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(OCCN(C)C(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-4-6-16(7-5-15)20-22-23-21(29)25(20)14-19(26)24(2)12-13-28-18-10-8-17(27-3)9-11-18/h4-11H,12-14H2,1-3H3,(H,23,29)
InChIKeyBMBDMLPRONOGCV-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.46
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 31285281) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID31285281
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(OCCN(C)C(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-4-6-16(7-5-15)20-22-23-21(29)25(20)14-19(26)24(2)12-13-28-18-10-8-17(27-3)9-11-18/h4-11H,12-14H2,1-3H3,(H,23,29)
InChIKeyBMBDMLPRONOGCV-UHFFFAOYSA-N
XLogP3.46
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31667105
N-[2-(3,5-dimethylphenoxy)ethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
CID 31643688
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18119310
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)propanamide
CID 27822218
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 24552184
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylacetamide
CID 24544873
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 18114217
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 31285281) is N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(OCCN(C)C(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is BMBDMLPRONOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-4-6-16(7-5-15)20-22-23-21(29)25(20)14-19(26)24(2)12-13-28-18-10-8-17(27-3)9-11-18/h4-11H,12-14H2,1-3H3,(H,23,29).
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 31285281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).