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

C12H12BrF2N3O3 — CID 106461123

IUPAC(5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol
SMILESCOc1ccc(C(O)c2c(Br)nnn2C)cc1OC(F)F
InChIInChI=1S/C12H12BrF2N3O3/c1-18-9(11(13)16-17-18)10(19)6-3-4-7(20-2)8(5-6)21-12(14)15/h3-5,10,12,19H,1-2H3
InChIKeyCRNHOWBWNHCBMI-UHFFFAOYSA-N
MW364.15 g/mol
LogP2.27
Rot. Bonds5

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

(5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol (PubChem CID 106461123) has the molecular formula C12H12BrF2N3O3 and a molecular weight of 364.15 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol
PubChem CID106461123
Molecular FormulaC12H12BrF2N3O3
Molecular Weight364.15 g/mol
Exact Mass363.00
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol
SMILESCOc1ccc(C(O)c2c(Br)nnn2C)cc1OC(F)F
InChIInChI=1S/C12H12BrF2N3O3/c1-18-9(11(13)16-17-18)10(19)6-3-4-7(20-2)8(5-6)21-12(14)15/h3-5,10,12,19H,1-2H3
InChIKeyCRNHOWBWNHCBMI-UHFFFAOYSA-N
XLogP2.27
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol (CID 106461123) is (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol is COc1ccc(C(O)c2c(Br)nnn2C)cc1OC(F)F.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol?
The InChIKey is CRNHOWBWNHCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O3/c1-18-9(11(13)16-17-18)10(19)6-3-4-7(20-2)8(5-6)21-12(14)15/h3-5,10,12,19H,1-2H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol?
(5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol has a molecular weight of 364.15 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-[3-(difluoromethoxy)-4-methoxyphenyl]methanol is sourced from PubChem (CID 106461123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).