2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol

C16H7Cl2F6N3O — CID 135987651

IUPAC2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol
SMILESOc1c(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H7Cl2F6N3O/c17-10-2-1-6(3-11(10)18)13-25-14(27-26-13)8-4-7(15(19,20)21)5-9(12(8)28)16(22,23)24/h1-5,28H,(H,25,26,27)
InChIKeyJJSWQSNPKISCGL-UHFFFAOYSA-N
MW442.15 g/mol
LogP6.19
Rot. Bonds2

About 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol

2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol (PubChem CID 135987651) has the molecular formula C16H7Cl2F6N3O and a molecular weight of 442.15 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol
PubChem CID135987651
Molecular FormulaC16H7Cl2F6N3O
Molecular Weight442.15 g/mol
Exact Mass440.99
IUPAC Name2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol
SMILESOc1c(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H7Cl2F6N3O/c17-10-2-1-6(3-11(10)18)13-25-14(27-26-13)8-4-7(15(19,20)21)5-9(12(8)28)16(22,23)24/h1-5,28H,(H,25,26,27)
InChIKeyJJSWQSNPKISCGL-UHFFFAOYSA-N
XLogP6.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.15
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol (CID 135987651) is 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol is Oc1c(-c2nc(-c3ccc(Cl)c(Cl)c3)n[nH]2)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol?
The InChIKey is JJSWQSNPKISCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2F6N3O/c17-10-2-1-6(3-11(10)18)13-25-14(27-26-13)8-4-7(15(19,20)21)5-9(12(8)28)16(22,23)24/h1-5,28H,(H,25,26,27).
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol?
2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol has a molecular weight of 442.15 g/mol, XLogP of 6.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-bis(trifluoromethyl)phenol is sourced from PubChem (CID 135987651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).