4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol

C14H10F3N3O2 — CID 22644029

IUPAC4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
SMILESCc1ccc(O)c(-n2nc3cc(C(F)(F)F)ccc3[n+]2[O-])c1
InChIInChI=1S/C14H10F3N3O2/c1-8-2-5-13(21)12(6-8)19-18-10-7-9(14(15,16)17)3-4-11(10)20(19)22/h2-7,21H,1H3
InChIKeyMNQDRPUBFMZDTQ-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.69
Rot. Bonds1

About 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol

4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol (PubChem CID 22644029) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
PubChem CID22644029
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
SMILESCc1ccc(O)c(-n2nc3cc(C(F)(F)F)ccc3[n+]2[O-])c1
InChIInChI=1S/C14H10F3N3O2/c1-8-2-5-13(21)12(6-8)19-18-10-7-9(14(15,16)17)3-4-11(10)20(19)22/h2-7,21H,1H3
InChIKeyMNQDRPUBFMZDTQ-UHFFFAOYSA-N
XLogP2.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
The IUPAC name of 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol (CID 22644029) is 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol.
What is the SMILES notation for 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
The canonical SMILES for 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol is Cc1ccc(O)c(-n2nc3cc(C(F)(F)F)ccc3[n+]2[O-])c1.
What is the InChIKey of 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
The InChIKey is MNQDRPUBFMZDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c1-8-2-5-13(21)12(6-8)19-18-10-7-9(14(15,16)17)3-4-11(10)20(19)22/h2-7,21H,1H3.
What are the key properties of 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol?
4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol has a molecular weight of 309.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol is sourced from PubChem (CID 22644029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).