2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol

C17H10ClF6N3O2 — CID 118608270

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-n1cc(C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H10ClF6N3O2/c18-11-1-2-14(28)13(6-11)27-7-12(25-26-27)15(29)8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h1-7,15,28-29H
InChIKeyLPLLHEUOGHZEOP-UHFFFAOYSA-N
MW437.73 g/mol
LogP4.75
Rot. Bonds3

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol

2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol (PubChem CID 118608270) has the molecular formula C17H10ClF6N3O2 and a molecular weight of 437.73 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol
PubChem CID118608270
Molecular FormulaC17H10ClF6N3O2
Molecular Weight437.73 g/mol
Exact Mass437.04
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-n1cc(C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H10ClF6N3O2/c18-11-1-2-14(28)13(6-11)27-7-12(25-26-27)15(29)8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h1-7,15,28-29H
InChIKeyLPLLHEUOGHZEOP-UHFFFAOYSA-N
XLogP4.75
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol (CID 118608270) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol is Oc1ccc(Cl)cc1-n1cc(C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
The InChIKey is LPLLHEUOGHZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N3O2/c18-11-1-2-14(28)13(6-11)27-7-12(25-26-27)15(29)8-3-9(16(19,20)21)5-10(4-8)17(22,23)24/h1-7,15,28-29H.
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol has a molecular weight of 437.73 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol is sourced from PubChem (CID 118608270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).