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

C15H7Cl2F4N3O — CID 44816760

IUPAC3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
SMILESOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl2F4N3O/c16-10-6-8(25)2-3-9(10)13-14(17)24(23-22-13)12-4-1-7(5-11(12)18)15(19,20)21/h1-6,25H
InChIKeyLDLCLDXCQYGNSJ-UHFFFAOYSA-N
MW392.14 g/mol
LogP5.10
Rot. Bonds2

About 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol

3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol (PubChem CID 44816760) has the molecular formula C15H7Cl2F4N3O and a molecular weight of 392.14 g/mol. Its IUPAC name is 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
PubChem CID44816760
Molecular FormulaC15H7Cl2F4N3O
Molecular Weight392.14 g/mol
Exact Mass390.99
IUPAC Name3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
SMILESOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl2F4N3O/c16-10-6-8(25)2-3-9(10)13-14(17)24(23-22-13)12-4-1-7(5-11(12)18)15(19,20)21/h1-6,25H
InChIKeyLDLCLDXCQYGNSJ-UHFFFAOYSA-N
XLogP5.10
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.14
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The IUPAC name of 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol (CID 44816760) is 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol.
What is the SMILES notation for 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The canonical SMILES for 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol is Oc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The InChIKey is LDLCLDXCQYGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F4N3O/c16-10-6-8(25)2-3-9(10)13-14(17)24(23-22-13)12-4-1-7(5-11(12)18)15(19,20)21/h1-6,25H.
What are the key properties of 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol has a molecular weight of 392.14 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-chloro-1-[2-fluoro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol is sourced from PubChem (CID 44816760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).