[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol

C11H12BrN3O — CID 112707778

IUPAC[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
SMILESCc1cc(-n2nnc(CO)c2C)ccc1Br
InChIInChI=1S/C11H12BrN3O/c1-7-5-9(3-4-10(7)12)15-8(2)11(6-16)13-14-15/h3-5,16H,6H2,1-2H3
InChIKeyHAUHAZJKOPZBQU-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.14
Rot. Bonds2

About [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol

[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol (PubChem CID 112707778) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
PubChem CID112707778
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
SMILESCc1cc(-n2nnc(CO)c2C)ccc1Br
InChIInChI=1S/C11H12BrN3O/c1-7-5-9(3-4-10(7)12)15-8(2)11(6-16)13-14-15/h3-5,16H,6H2,1-2H3
InChIKeyHAUHAZJKOPZBQU-UHFFFAOYSA-N
XLogP2.14
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol?
The IUPAC name of [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol (CID 112707778) is [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol.
What is the SMILES notation for [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol?
The canonical SMILES for [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol is Cc1cc(-n2nnc(CO)c2C)ccc1Br.
What is the InChIKey of [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol?
The InChIKey is HAUHAZJKOPZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-7-5-9(3-4-10(7)12)15-8(2)11(6-16)13-14-15/h3-5,16H,6H2,1-2H3.
What are the key properties of [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol?
[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol has a molecular weight of 282.14 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol is sourced from PubChem (CID 112707778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).