3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride

C16H11ClF5N3 — CID 19847794

IUPAC3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride
SMILESCc1nc(-c2c(F)cccc2F)nn1-c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H10F5N3.ClH/c1-9-22-15(14-11(17)6-4-7-12(14)18)23-24(9)13-8-3-2-5-10(13)16(19,20)21;/h2-8H,1H3;1H
InChIKeyHSTPEQNZLQAOHG-UHFFFAOYSA-N
MW375.73 g/mol
LogP4.96
Rot. Bonds2

About 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride

3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride (PubChem CID 19847794) has the molecular formula C16H11ClF5N3 and a molecular weight of 375.73 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride
PubChem CID19847794
Molecular FormulaC16H11ClF5N3
Molecular Weight375.73 g/mol
Exact Mass375.06
IUPAC Name3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride
SMILESCc1nc(-c2c(F)cccc2F)nn1-c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H10F5N3.ClH/c1-9-22-15(14-11(17)6-4-7-12(14)18)23-24(9)13-8-3-2-5-10(13)16(19,20)21;/h2-8H,1H3;1H
InChIKeyHSTPEQNZLQAOHG-UHFFFAOYSA-N
XLogP4.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride (CID 19847794) is 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride is Cc1nc(-c2c(F)cccc2F)nn1-c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
The InChIKey is HSTPEQNZLQAOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N3.ClH/c1-9-22-15(14-11(17)6-4-7-12(14)18)23-24(9)13-8-3-2-5-10(13)16(19,20)21;/h2-8H,1H3;1H.
What are the key properties of 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride has a molecular weight of 375.73 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 19847794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).