5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol

C17H12ClF4N3O2 — CID 118608283

IUPAC5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol
SMILESOc1cc(Cl)ccc1-n1cc(CC(O)c2ccc(C(F)(F)F)cc2F)nn1
InChIInChI=1S/C17H12ClF4N3O2/c18-10-2-4-14(16(27)6-10)25-8-11(23-24-25)7-15(26)12-3-1-9(5-13(12)19)17(20,21)22/h1-6,8,15,26-27H,7H2
InChIKeyLURYNWZWFUHTFP-UHFFFAOYSA-N
MW401.75 g/mol
LogP4.06
Rot. Bonds4

About 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol

5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol (PubChem CID 118608283) has the molecular formula C17H12ClF4N3O2 and a molecular weight of 401.75 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol
PubChem CID118608283
Molecular FormulaC17H12ClF4N3O2
Molecular Weight401.75 g/mol
Exact Mass401.06
IUPAC Name5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol
SMILESOc1cc(Cl)ccc1-n1cc(CC(O)c2ccc(C(F)(F)F)cc2F)nn1
InChIInChI=1S/C17H12ClF4N3O2/c18-10-2-4-14(16(27)6-10)25-8-11(23-24-25)7-15(26)12-3-1-9(5-13(12)19)17(20,21)22/h1-6,8,15,26-27H,7H2
InChIKeyLURYNWZWFUHTFP-UHFFFAOYSA-N
XLogP4.06
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol (CID 118608283) is 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol is Oc1cc(Cl)ccc1-n1cc(CC(O)c2ccc(C(F)(F)F)cc2F)nn1.
What is the InChIKey of 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol?
The InChIKey is LURYNWZWFUHTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N3O2/c18-10-2-4-14(16(27)6-10)25-8-11(23-24-25)7-15(26)12-3-1-9(5-13(12)19)17(20,21)22/h1-6,8,15,26-27H,7H2.
What are the key properties of 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol?
5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol has a molecular weight of 401.75 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]triazol-1-yl]phenol is sourced from PubChem (CID 118608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).