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

C15H13F3N6O4S — CID 67646301

IUPAC1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea
SMILESCOc1nc(C)nc(N(C(=O)Nc2ccccc2C#CC(F)(F)F)S(N)(=O)=O)n1
InChIInChI=1S/C15H13F3N6O4S/c1-9-20-12(23-13(21-9)28-2)24(29(19,26)27)14(25)22-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,1-2H3,(H,22,25)(H2,19,26,27)
InChIKeyYGPFFAINJWFBGP-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.34
Rot. Bonds4

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

1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea (PubChem CID 67646301) 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)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea
PubChem CID67646301
Molecular FormulaC15H13F3N6O4S
Molecular Weight430.37 g/mol
Exact Mass430.07
IUPAC Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea
SMILESCOc1nc(C)nc(N(C(=O)Nc2ccccc2C#CC(F)(F)F)S(N)(=O)=O)n1
InChIInChI=1S/C15H13F3N6O4S/c1-9-20-12(23-13(21-9)28-2)24(29(19,26)27)14(25)22-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,1-2H3,(H,22,25)(H2,19,26,27)
InChIKeyYGPFFAINJWFBGP-UHFFFAOYSA-N
XLogP1.34
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
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)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
The IUPAC name of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea (CID 67646301) is 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea.
What is the SMILES notation for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
The canonical SMILES for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea is COc1nc(C)nc(N(C(=O)Nc2ccccc2C#CC(F)(F)F)S(N)(=O)=O)n1.
What is the InChIKey of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
The InChIKey is YGPFFAINJWFBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O4S/c1-9-20-12(23-13(21-9)28-2)24(29(19,26)27)14(25)22-11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,1-2H3,(H,22,25)(H2,19,26,27).
What are the key properties of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea has a molecular weight of 430.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 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)-1-sulfamoyl-3-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea is sourced from PubChem (CID 67646301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).