3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole

C16H10Cl2F3N3 — CID 16678585

IUPAC3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C16H10Cl2F3N3/c17-13-6-2-5-12(14(13)18)15-23-22-9-24(15)8-10-3-1-4-11(7-10)16(19,20)21/h1-7,9H,8H2
InChIKeyCVZFLMXFDBHDBT-UHFFFAOYSA-N
MW372.18 g/mol
LogP5.32
Rot. Bonds3

About 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole

3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole (PubChem CID 16678585) has the molecular formula C16H10Cl2F3N3 and a molecular weight of 372.18 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
PubChem CID16678585
Molecular FormulaC16H10Cl2F3N3
Molecular Weight372.18 g/mol
Exact Mass371.02
IUPAC Name3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C16H10Cl2F3N3/c17-13-6-2-5-12(14(13)18)15-23-22-9-24(15)8-10-3-1-4-11(7-10)16(19,20)21/h1-7,9H,8H2
InChIKeyCVZFLMXFDBHDBT-UHFFFAOYSA-N
XLogP5.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.18
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole (CID 16678585) is 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole is FC(F)(F)c1cccc(Cn2cnnc2-c2cccc(Cl)c2Cl)c1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The InChIKey is CVZFLMXFDBHDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N3/c17-13-6-2-5-12(14(13)18)15-23-22-9-24(15)8-10-3-1-4-11(7-10)16(19,20)21/h1-7,9H,8H2.
What are the key properties of 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole has a molecular weight of 372.18 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 16678585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).