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

C17H17N5O4S2 — CID 4969622

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n[nH]2)cc1
InChIInChI=1S/C17H17N5O4S2/c1-26-13-7-5-11(6-8-13)16-20-17(22-21-16)27-10-15(23)19-12-3-2-4-14(9-12)28(18,24)25/h2-9H,10H2,1H3,(H,19,23)(H2,18,24,25)(H,20,21,22)
InChIKeyWRHZNAFIHBQQIV-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.86
Rot. Bonds7

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

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 4969622) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
PubChem CID4969622
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n[nH]2)cc1
InChIInChI=1S/C17H17N5O4S2/c1-26-13-7-5-11(6-8-13)16-20-17(22-21-16)27-10-15(23)19-12-3-2-4-14(9-12)28(18,24)25/h2-9H,10H2,1H3,(H,19,23)(H2,18,24,25)(H,20,21,22)
InChIKeyWRHZNAFIHBQQIV-UHFFFAOYSA-N
XLogP1.86
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 4969622) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide is COc1ccc(-c2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is WRHZNAFIHBQQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c1-26-13-7-5-11(6-8-13)16-20-17(22-21-16)27-10-15(23)19-12-3-2-4-14(9-12)28(18,24)25/h2-9H,10H2,1H3,(H,19,23)(H2,18,24,25)(H,20,21,22).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 419.49 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4969622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).