(5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol

C11H10BrF2N3O2 — CID 106461121

IUPAC(5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol
SMILESCn1nnc(Br)c1C(O)c1ccccc1OC(F)F
InChIInChI=1S/C11H10BrF2N3O2/c1-17-8(10(12)15-16-17)9(18)6-4-2-3-5-7(6)19-11(13)14/h2-5,9,11,18H,1H3
InChIKeyIKMVCSKEEYLDCU-UHFFFAOYSA-N
MW334.12 g/mol
LogP2.26
Rot. Bonds4

About (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol

(5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol (PubChem CID 106461121) has the molecular formula C11H10BrF2N3O2 and a molecular weight of 334.12 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol
PubChem CID106461121
Molecular FormulaC11H10BrF2N3O2
Molecular Weight334.12 g/mol
Exact Mass332.99
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol
SMILESCn1nnc(Br)c1C(O)c1ccccc1OC(F)F
InChIInChI=1S/C11H10BrF2N3O2/c1-17-8(10(12)15-16-17)9(18)6-4-2-3-5-7(6)19-11(13)14/h2-5,9,11,18H,1H3
InChIKeyIKMVCSKEEYLDCU-UHFFFAOYSA-N
XLogP2.26
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 52.26
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)-[2-(difluoromethoxy)phenyl]methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol (CID 106461121) is (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol is Cn1nnc(Br)c1C(O)c1ccccc1OC(F)F.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol?
The InChIKey is IKMVCSKEEYLDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3O2/c1-17-8(10(12)15-16-17)9(18)6-4-2-3-5-7(6)19-11(13)14/h2-5,9,11,18H,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol?
(5-bromo-3-methyltriazol-4-yl)-[2-(difluoromethoxy)phenyl]methanol has a molecular weight of 334.12 g/mol, XLogP of 2.26, 4 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)-[2-(difluoromethoxy)phenyl]methanol is sourced from PubChem (CID 106461121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).