2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide

C18H18N4O3S — CID 51315811

IUPAC2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-15-9-7-14(8-10-15)17-19-20-18(26)22(17)11-16(23)21-25-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,26)(H,21,23)
InChIKeyZRQQAAZVRMTLPJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.86
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide

2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide (PubChem CID 51315811) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
PubChem CID51315811
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-15-9-7-14(8-10-15)17-19-20-18(26)22(17)11-16(23)21-25-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,26)(H,21,23)
InChIKeyZRQQAAZVRMTLPJ-UHFFFAOYSA-N
XLogP2.86
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315810
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
CID 27711358
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
N-[3-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]benzamide
CID 55868164
N-[4-(2-methoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42011645
N-(2-ethylphenyl)-2-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 24543900
N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42005355
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18116739

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide (CID 51315811) is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)NOCc2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide?
The InChIKey is ZRQQAAZVRMTLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-15-9-7-14(8-10-15)17-19-20-18(26)22(17)11-16(23)21-25-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,26)(H,21,23).
What are the key properties of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide?
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide has a molecular weight of 370.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide is sourced from PubChem (CID 51315811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).