3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol

C17H14F3N3O3 — CID 139062665

IUPAC3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol
SMILESCOc1ccc(-c2nnn(-c3cccc(O)c3)c2C(F)(F)F)cc1OC
InChIInChI=1S/C17H14F3N3O3/c1-25-13-7-6-10(8-14(13)26-2)15-16(17(18,19)20)23(22-21-15)11-4-3-5-12(24)9-11/h3-9,24H,1-2H3
InChIKeyYZIYVVBVSOKTCX-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.68
Rot. Bonds4

About 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol

3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol (PubChem CID 139062665) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol
PubChem CID139062665
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol
SMILESCOc1ccc(-c2nnn(-c3cccc(O)c3)c2C(F)(F)F)cc1OC
InChIInChI=1S/C17H14F3N3O3/c1-25-13-7-6-10(8-14(13)26-2)15-16(17(18,19)20)23(22-21-15)11-4-3-5-12(24)9-11/h3-9,24H,1-2H3
InChIKeyYZIYVVBVSOKTCX-UHFFFAOYSA-N
XLogP3.68
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol (CID 139062665) is 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol is COc1ccc(-c2nnn(-c3cccc(O)c3)c2C(F)(F)F)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol?
The InChIKey is YZIYVVBVSOKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-25-13-7-6-10(8-14(13)26-2)15-16(17(18,19)20)23(22-21-15)11-4-3-5-12(24)9-11/h3-9,24H,1-2H3.
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol?
3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol has a molecular weight of 365.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazol-1-yl]phenol is sourced from PubChem (CID 139062665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).