1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol

C16H14BrN3O2 — CID 13151476

IUPAC1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O2/c17-13-3-7-15(8-4-13)22-14-5-1-12(2-6-14)16(21)9-20-11-18-10-19-20/h1-8,10-11,16,21H,9H2
InChIKeyNAFDQAGBJUINBL-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol

1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 13151476) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID13151476
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O2/c17-13-3-7-15(8-4-13)22-14-5-1-12(2-6-14)16(21)9-20-11-18-10-19-20/h1-8,10-11,16,21H,9H2
InChIKeyNAFDQAGBJUINBL-UHFFFAOYSA-N
XLogP3.57
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol (CID 13151476) is 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is NAFDQAGBJUINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-13-3-7-15(8-4-13)22-14-5-1-12(2-6-14)16(21)9-20-11-18-10-19-20/h1-8,10-11,16,21H,9H2.
What are the key properties of 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol?
1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 360.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 13151476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).