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

C15H13F3N6O4S — CID 67616743

IUPAC3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea
SMILESCOc1nc(C)nc(NC(=O)N(c2ccccc2C#CC(F)(F)F)S(N)(=O)=O)n1
InChIInChI=1S/C15H13F3N6O4S/c1-9-20-12(22-13(21-9)28-2)23-14(25)24(29(19,26)27)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,1-2H3,(H2,19,26,27)(H,20,21,22,23,25)
InChIKeyDCNDZAXOUZZMRC-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.34
Rot. Bonds4

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

3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea (PubChem CID 67616743) has the molecular formula C15H13F3N6O4S and a molecular weight of 430.37 g/mol. Its IUPAC name is 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea.

Molecular Properties

Compound Name3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea
PubChem CID67616743
Molecular FormulaC15H13F3N6O4S
Molecular Weight430.37 g/mol
Exact Mass430.07
IUPAC Name3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea
SMILESCOc1nc(C)nc(NC(=O)N(c2ccccc2C#CC(F)(F)F)S(N)(=O)=O)n1
InChIInChI=1S/C15H13F3N6O4S/c1-9-20-12(22-13(21-9)28-2)23-14(25)24(29(19,26)27)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,1-2H3,(H2,19,26,27)(H,20,21,22,23,25)
InChIKeyDCNDZAXOUZZMRC-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 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
The IUPAC name of 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea (CID 67616743) is 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea.
What is the SMILES notation for 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
The canonical SMILES for 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea is COc1nc(C)nc(NC(=O)N(c2ccccc2C#CC(F)(F)F)S(N)(=O)=O)n1.
What is the InChIKey of 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
The InChIKey is DCNDZAXOUZZMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O4S/c1-9-20-12(22-13(21-9)28-2)23-14(25)24(29(19,26)27)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,1-2H3,(H2,19,26,27)(H,20,21,22,23,25).
What are the key properties of 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea?
3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[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 3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoyl-1-[2-(3,3,3-trifluoroprop-1-ynyl)phenyl]urea is sourced from PubChem (CID 67616743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).