2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C18H19N5O4S2 — CID 2612697

IUPAC2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)c1
InChIInChI=1S/C18H19N5O4S2/c1-23-17(12-4-3-5-14(10-12)27-2)21-22-18(23)28-11-16(24)20-13-6-8-15(9-7-13)29(19,25)26/h3-10H,11H2,1-2H3,(H,20,24)(H2,19,25,26)
InChIKeyVHRKOEQPJGNZTC-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.87
Rot. Bonds7

About 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 2612697) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID2612697
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)c1
InChIInChI=1S/C18H19N5O4S2/c1-23-17(12-4-3-5-14(10-12)27-2)21-22-18(23)28-11-16(24)20-13-6-8-15(9-7-13)29(19,25)26/h3-10H,11H2,1-2H3,(H,20,24)(H2,19,25,26)
InChIKeyVHRKOEQPJGNZTC-UHFFFAOYSA-N
XLogP1.87
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 2612697) is 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is COc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is VHRKOEQPJGNZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-23-17(12-4-3-5-14(10-12)27-2)21-22-18(23)28-11-16(24)20-13-6-8-15(9-7-13)29(19,25)26/h3-10H,11H2,1-2H3,(H,20,24)(H2,19,25,26).
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 433.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 2612697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).