3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide

C22H26N4O3S — CID 24552184

IUPAC3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CCOc2cccc(C)c2)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-5-4-6-19(15-16)29-14-13-25(2)20(27)11-12-26-21(23-24-22(26)30)17-7-9-18(28-3)10-8-17/h4-10,15H,11-14H2,1-3H3,(H,24,30)
InChIKeyRSXVQDSOAJOASH-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.85
Rot. Bonds9

About 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide (PubChem CID 24552184) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
PubChem CID24552184
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CCOc2cccc(C)c2)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-5-4-6-19(15-16)29-14-13-25(2)20(27)11-12-26-21(23-24-22(26)30)17-7-9-18(28-3)10-8-17/h4-10,15H,11-14H2,1-3H3,(H,24,30)
InChIKeyRSXVQDSOAJOASH-UHFFFAOYSA-N
XLogP3.85
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.85
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-[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-(3-methylphenoxy)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31667105
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)propanamide
CID 27822218
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31285281
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
CID 55844119
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55854754
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
3-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide;hydrochloride
CID 119274543
3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 54875471

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide (CID 24552184) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CCOc2cccc(C)c2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
The InChIKey is RSXVQDSOAJOASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-5-4-6-19(15-16)29-14-13-25(2)20(27)11-12-26-21(23-24-22(26)30)17-7-9-18(28-3)10-8-17/h4-10,15H,11-14H2,1-3H3,(H,24,30).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide has a molecular weight of 426.54 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 24552184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).