1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea

C15H13F3N6O4S — CID 67616741

IUPAC1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C#CC(F)(F)F)n1
InChIInChI=1S/C15H13F3N6O4S/c1-9-19-12(22-14(20-9)28-2)21-13(25)24-29(26,27)23-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6,23H,1-2H3,(H2,19,20,21,22,24,25)
InChIKeyTUKAWMBMGJUGMN-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.58
Rot. Bonds5

About 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea

1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea (PubChem CID 67616741) has the molecular formula C15H13F3N6O4S and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea
PubChem CID67616741
Molecular FormulaC15H13F3N6O4S
Molecular Weight430.37 g/mol
Exact Mass430.07
IUPAC Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C#CC(F)(F)F)n1
InChIInChI=1S/C15H13F3N6O4S/c1-9-19-12(22-14(20-9)28-2)21-13(25)24-29(26,27)23-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6,23H,1-2H3,(H2,19,20,21,22,24,25)
InChIKeyTUKAWMBMGJUGMN-UHFFFAOYSA-N
XLogP1.58
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea?
The IUPAC name of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea (CID 67616741) is 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea.
What is the SMILES notation for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea?
The canonical SMILES for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea is COc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C#CC(F)(F)F)n1.
What is the InChIKey of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea?
The InChIKey is TUKAWMBMGJUGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O4S/c1-9-19-12(22-14(20-9)28-2)21-13(25)24-29(26,27)23-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6,23H,1-2H3,(H2,19,20,21,22,24,25).
What are the key properties of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea?
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea has a molecular weight of 430.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]sulfamoyl]urea is sourced from PubChem (CID 67616741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).