2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol

C16H12F3N3O3 — CID 11638871

IUPAC2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol
SMILESCOc1cc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)ccc1O
InChIInChI=1S/C16H12F3N3O3/c1-24-15-8-10(2-7-14(15)23)13-9-22(21-20-13)11-3-5-12(6-4-11)25-16(17,18)19/h2-9,23H,1H3
InChIKeyAJZJXURHCCUJIF-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.55
Rot. Bonds4

About 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol

2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol (PubChem CID 11638871) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol
PubChem CID11638871
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol
SMILESCOc1cc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)ccc1O
InChIInChI=1S/C16H12F3N3O3/c1-24-15-8-10(2-7-14(15)23)13-9-22(21-20-13)11-3-5-12(6-4-11)25-16(17,18)19/h2-9,23H,1H3
InChIKeyAJZJXURHCCUJIF-UHFFFAOYSA-N
XLogP3.55
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol?
The IUPAC name of 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol (CID 11638871) is 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol?
The canonical SMILES for 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol is COc1cc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)ccc1O.
What is the InChIKey of 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol?
The InChIKey is AJZJXURHCCUJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-24-15-8-10(2-7-14(15)23)13-9-22(21-20-13)11-3-5-12(6-4-11)25-16(17,18)19/h2-9,23H,1H3.
What are the key properties of 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol?
2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol has a molecular weight of 351.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol is sourced from PubChem (CID 11638871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).