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

C18H18N4O3S — CID 3494151

IUPACN-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCOc1ccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)22-16(20-21-18(22)26)11-19-17(23)12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,23)(H,21,26)
InChIKeyWJWVXWGEZVFNHW-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.63
Rot. Bonds7

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

N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 3494151) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
PubChem CID3494151
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESCOc1ccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)22-16(20-21-18(22)26)11-19-17(23)12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,23)(H,21,26)
InChIKeyWJWVXWGEZVFNHW-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 3494151) is N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is COc1ccc(-n2c(CNC(=O)COc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The InChIKey is WJWVXWGEZVFNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-9-7-13(8-10-14)22-16(20-21-18(22)26)11-19-17(23)12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,23)(H,21,26).
What are the key properties of N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 370.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 3494151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).