(5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol

C11H9BrF3N3O2 — CID 106461190

IUPAC(5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol
SMILESCn1nnc(Br)c1C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9BrF3N3O2/c1-18-8(10(12)16-17-18)9(19)6-2-4-7(5-3-6)20-11(13,14)15/h2-5,9,19H,1H3
InChIKeyXJEPKYKNZZDUHP-UHFFFAOYSA-N
MW352.11 g/mol
LogP2.56
Rot. Bonds3

About (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol

(5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol (PubChem CID 106461190) has the molecular formula C11H9BrF3N3O2 and a molecular weight of 352.11 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol
PubChem CID106461190
Molecular FormulaC11H9BrF3N3O2
Molecular Weight352.11 g/mol
Exact Mass350.98
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol
SMILESCn1nnc(Br)c1C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9BrF3N3O2/c1-18-8(10(12)16-17-18)9(19)6-2-4-7(5-3-6)20-11(13,14)15/h2-5,9,19H,1H3
InChIKeyXJEPKYKNZZDUHP-UHFFFAOYSA-N
XLogP2.56
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol (CID 106461190) is (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol is Cn1nnc(Br)c1C(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol?
The InChIKey is XJEPKYKNZZDUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O2/c1-18-8(10(12)16-17-18)9(19)6-2-4-7(5-3-6)20-11(13,14)15/h2-5,9,19H,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol?
(5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol has a molecular weight of 352.11 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-[4-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 106461190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).