[5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol

C13H16BrN3O — CID 94944799

IUPAC[5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
SMILESCC(C)Cn1nnc(CO)c1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9(2)7-17-13(12(8-18)15-16-17)10-3-5-11(14)6-4-10/h3-6,9,18H,7-8H2,1-2H3
InChIKeyYDFHBJJSCWJABV-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.86
Rot. Bonds4

About [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol

[5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol (PubChem CID 94944799) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
PubChem CID94944799
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name[5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
SMILESCC(C)Cn1nnc(CO)c1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9(2)7-17-13(12(8-18)15-16-17)10-3-5-11(14)6-4-10/h3-6,9,18H,7-8H2,1-2H3
InChIKeyYDFHBJJSCWJABV-UHFFFAOYSA-N
XLogP2.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol?
The IUPAC name of [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol (CID 94944799) is [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol?
The canonical SMILES for [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol is CC(C)Cn1nnc(CO)c1-c1ccc(Br)cc1.
What is the InChIKey of [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol?
The InChIKey is YDFHBJJSCWJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)7-17-13(12(8-18)15-16-17)10-3-5-11(14)6-4-10/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol?
[5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol has a molecular weight of 310.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol is sourced from PubChem (CID 94944799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).