1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea

C13H11F6N5O4S — CID 87784256

IUPAC1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILESCOC1=NC(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)N=CN1C(F)(F)F
InChIInChI=1S/C13H11F6N5O4S/c1-28-11-22-9(20-6-24(11)13(17,18)19)21-10(25)23-29(26,27)8-5-3-2-4-7(8)12(14,15)16/h2-6,9H,1H3,(H2,21,23,25)
InChIKeySQUKBKOCPNUFAO-UHFFFAOYSA-N
MW447.32 g/mol
LogP1.84
Rot. Bonds3

About 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea

1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 87784256) has the molecular formula C13H11F6N5O4S and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID87784256
Molecular FormulaC13H11F6N5O4S
Molecular Weight447.32 g/mol
Exact Mass447.04
IUPAC Name1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILESCOC1=NC(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)N=CN1C(F)(F)F
InChIInChI=1S/C13H11F6N5O4S/c1-28-11-22-9(20-6-24(11)13(17,18)19)21-10(25)23-29(26,27)8-5-3-2-4-7(8)12(14,15)16/h2-6,9H,1H3,(H2,21,23,25)
InChIKeySQUKBKOCPNUFAO-UHFFFAOYSA-N
XLogP1.84
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea (CID 87784256) is 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea is COC1=NC(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)N=CN1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is SQUKBKOCPNUFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N5O4S/c1-28-11-22-9(20-6-24(11)13(17,18)19)21-10(25)23-29(26,27)8-5-3-2-4-7(8)12(14,15)16/h2-6,9H,1H3,(H2,21,23,25).
What are the key properties of 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 447.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 87784256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).