4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole

C9H4Cl2F3N3 — CID 146425097

IUPAC4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole
SMILES[2H]c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)c1[2H]
InChIInChI=1S/C9H4Cl2F3N3/c10-5-1-2-6(17-4-3-15-16-17)8(11)7(5)9(12,13)14/h1-4H/i3D,4D
InChIKeyXVFXHCLMGYJAQI-NMQOAUCRSA-N
MW284.06 g/mol
LogP3.59
Rot. Bonds1

About 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole

4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole (PubChem CID 146425097) has the molecular formula C9H4Cl2F3N3 and a molecular weight of 284.06 g/mol. Its IUPAC name is 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole
PubChem CID146425097
Molecular FormulaC9H4Cl2F3N3
Molecular Weight284.06 g/mol
Exact Mass282.99
IUPAC Name4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole
SMILES[2H]c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)c1[2H]
InChIInChI=1S/C9H4Cl2F3N3/c10-5-1-2-6(17-4-3-15-16-17)8(11)7(5)9(12,13)14/h1-4H/i3D,4D
InChIKeyXVFXHCLMGYJAQI-NMQOAUCRSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.06
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole (CID 146425097) is 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole is [2H]c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)c1[2H].
What is the InChIKey of 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole?
The InChIKey is XVFXHCLMGYJAQI-NMQOAUCRSA-N. The full InChI is InChI=1S/C9H4Cl2F3N3/c10-5-1-2-6(17-4-3-15-16-17)8(11)7(5)9(12,13)14/h1-4H/i3D,4D.
What are the key properties of 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole?
4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole has a molecular weight of 284.06 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dideuterio-1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 146425097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).