2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol

C15H7Cl3F3N3O — CID 135987647

IUPAC2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1c(Cl)cc(Cl)cc1-c1nc(-c2ccc(Cl)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H7Cl3F3N3O/c16-7-4-8(12(25)11(18)5-7)14-22-13(23-24-14)6-1-2-10(17)9(3-6)15(19,20)21/h1-5,25H,(H,22,23,24)
InChIKeyUTGCLZZAYZZQLY-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.82
Rot. Bonds2

About 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol

2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 135987647) has the molecular formula C15H7Cl3F3N3O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID135987647
Molecular FormulaC15H7Cl3F3N3O
Molecular Weight408.59 g/mol
Exact Mass406.96
IUPAC Name2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1c(Cl)cc(Cl)cc1-c1nc(-c2ccc(Cl)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H7Cl3F3N3O/c16-7-4-8(12(25)11(18)5-7)14-22-13(23-24-14)6-1-2-10(17)9(3-6)15(19,20)21/h1-5,25H,(H,22,23,24)
InChIKeyUTGCLZZAYZZQLY-UHFFFAOYSA-N
XLogP5.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol (CID 135987647) is 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol is Oc1c(Cl)cc(Cl)cc1-c1nc(-c2ccc(Cl)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is UTGCLZZAYZZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3F3N3O/c16-7-4-8(12(25)11(18)5-7)14-22-13(23-24-14)6-1-2-10(17)9(3-6)15(19,20)21/h1-5,25H,(H,22,23,24).
What are the key properties of 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol?
2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 408.59 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[3-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 135987647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).