2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol

C26H24F3N3O4 — CID 174534508

IUPAC2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol
SMILESCc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)n(-c3ccc(OC(C)C)cc3)n2)ccc1O
InChIInChI=1S/C26H24F3N3O4/c1-16(2)35-20-10-6-19(7-11-20)32-25(18-4-8-21(9-5-18)36-26(27,28)29)30-24(31-32)15-34-22-12-13-23(33)17(3)14-22/h4-14,16,33H,15H2,1-3H3
InChIKeyIXAMZUSRNHEJKA-UHFFFAOYSA-N
MW499.49 g/mol
LogP6.21
Rot. Bonds8

About 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol

2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol (PubChem CID 174534508) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol.

Molecular Properties

Compound Name2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol
PubChem CID174534508
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol
SMILESCc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)n(-c3ccc(OC(C)C)cc3)n2)ccc1O
InChIInChI=1S/C26H24F3N3O4/c1-16(2)35-20-10-6-19(7-11-20)32-25(18-4-8-21(9-5-18)36-26(27,28)29)30-24(31-32)15-34-22-12-13-23(33)17(3)14-22/h4-14,16,33H,15H2,1-3H3
InChIKeyIXAMZUSRNHEJKA-UHFFFAOYSA-N
XLogP6.21
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol?
The IUPAC name of 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol (CID 174534508) is 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol.
What is the SMILES notation for 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol?
The canonical SMILES for 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol is Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)n(-c3ccc(OC(C)C)cc3)n2)ccc1O.
What is the InChIKey of 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol?
The InChIKey is IXAMZUSRNHEJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-16(2)35-20-10-6-19(7-11-20)32-25(18-4-8-21(9-5-18)36-26(27,28)29)30-24(31-32)15-34-22-12-13-23(33)17(3)14-22/h4-14,16,33H,15H2,1-3H3.
What are the key properties of 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol?
2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol has a molecular weight of 499.49 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol is sourced from PubChem (CID 174534508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).