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

C18H19N5O4S2 — CID 2218711

IUPAC2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C
InChIInChI=1S/C18H19N5O4S2/c1-23-17(14-5-3-4-6-15(14)27-2)21-22-18(23)28-11-16(24)20-12-7-9-13(10-8-12)29(19,25)26/h3-10H,11H2,1-2H3,(H,20,24)(H2,19,25,26)
InChIKeyVAVLXEQGTGMCRF-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.87
Rot. Bonds7

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

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 2218711) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID2218711
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C
InChIInChI=1S/C18H19N5O4S2/c1-23-17(14-5-3-4-6-15(14)27-2)21-22-18(23)28-11-16(24)20-12-7-9-13(10-8-12)29(19,25)26/h3-10H,11H2,1-2H3,(H,20,24)(H2,19,25,26)
InChIKeyVAVLXEQGTGMCRF-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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Related Compounds

Asn02563583
CID 3167869
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
N-{4-[5-Cyanomethylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-4-methyl-benzenesulfonamide
CID 654486
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 661380
2-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide
CID 665042
2-{4-(4-Methoxy-phenyl)-5-[4-(toluene-4-sulfonylamino)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-phenyl-acetamide
CID 1140059
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 1151543
N-(2-ethylphenyl)-2-{[5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1837112
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2612697
2-{4-(4-Methoxy-phenyl)-5-[4-(toluene-4-sulfonylamino)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3168312

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 2218711) is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is VAVLXEQGTGMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-23-17(14-5-3-4-6-15(14)27-2)21-22-18(23)28-11-16(24)20-12-7-9-13(10-8-12)29(19,25)26/h3-10H,11H2,1-2H3,(H,20,24)(H2,19,25,26).
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-(2-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-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 2218711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).