3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol

C58H39F9N12O5 — CID 157273655

IUPAC3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol
SMILESOc1cccc(-n2cc(-c3ccc(F)cc3F)nn2)c1.Oc1ccccc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.Oc1ccccc1-n1cc(-c2ccc(F)cc2)nn1.Oc1ccccc1-n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C15H10F3N3O2.C15H10F3N3O.C14H9F2N3O.C14H10FN3O/c16-15(17,18)23-11-7-5-10(6-8-11)12-9-21(20-19-12)13-3-1-2-4-14(13)22;16-15(17,18)11-7-5-10(6-8-11)12-9-21(20-19-12)13-3-1-2-4-14(13)22;15-9-4-5-12(13(16)6-9)14-8-19(18-17-14)10-2-1-3-11(20)7-10;15-11-7-5-10(6-8-11)12-9-18(17-16-12)13-3-1-2-4-14(13)19/h1-9,22H;1-9,22H;1-8,20H;1-9,19H
InChIKeyAYVHKZFOYLNHKN-UHFFFAOYSA-N
MW1155.01 g/mol
LogP12.89
Rot. Bonds9

About 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol

3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol (PubChem CID 157273655) has the molecular formula C58H39F9N12O5 and a molecular weight of 1155.01 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol
PubChem CID157273655
Molecular FormulaC58H39F9N12O5
Molecular Weight1155.01 g/mol
Exact Mass1154.30
IUPAC Name3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol
SMILESOc1cccc(-n2cc(-c3ccc(F)cc3F)nn2)c1.Oc1ccccc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.Oc1ccccc1-n1cc(-c2ccc(F)cc2)nn1.Oc1ccccc1-n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C15H10F3N3O2.C15H10F3N3O.C14H9F2N3O.C14H10FN3O/c16-15(17,18)23-11-7-5-10(6-8-11)12-9-21(20-19-12)13-3-1-2-4-14(13)22;16-15(17,18)11-7-5-10(6-8-11)12-9-21(20-19-12)13-3-1-2-4-14(13)22;15-9-4-5-12(13(16)6-9)14-8-19(18-17-14)10-2-1-3-11(20)7-10;15-11-7-5-10(6-8-11)12-9-18(17-16-12)13-3-1-2-4-14(13)19/h1-9,22H;1-9,22H;1-8,20H;1-9,19H
InChIKeyAYVHKZFOYLNHKN-UHFFFAOYSA-N
XLogP12.89
TPSA212.99 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.01
LogP ≤ 512.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
The IUPAC name of 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol (CID 157273655) is 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol is Oc1cccc(-n2cc(-c3ccc(F)cc3F)nn2)c1.Oc1ccccc1-n1cc(-c2ccc(C(F)(F)F)cc2)nn1.Oc1ccccc1-n1cc(-c2ccc(F)cc2)nn1.Oc1ccccc1-n1cc(-c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
The InChIKey is AYVHKZFOYLNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2.C15H10F3N3O.C14H9F2N3O.C14H10FN3O/c16-15(17,18)23-11-7-5-10(6-8-11)12-9-21(20-19-12)13-3-1-2-4-14(13)22;16-15(17,18)11-7-5-10(6-8-11)12-9-21(20-19-12)13-3-1-2-4-14(13)22;15-9-4-5-12(13(16)6-9)14-8-19(18-17-14)10-2-1-3-11(20)7-10;15-11-7-5-10(6-8-11)12-9-18(17-16-12)13-3-1-2-4-14(13)19/h1-9,22H;1-9,22H;1-8,20H;1-9,19H.
What are the key properties of 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol?
3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol has a molecular weight of 1155.01 g/mol, XLogP of 12.89, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)triazol-1-yl]phenol;2-[4-(4-fluorophenyl)triazol-1-yl]phenol;2-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenol;2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]phenol is sourced from PubChem (CID 157273655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).