1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol

C14H18BrN3O — CID 82970450

IUPAC1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
SMILESCCc1nc(CC)n(-c2cc(Br)ccc2C(C)O)n1
InChIInChI=1S/C14H18BrN3O/c1-4-13-16-14(5-2)18(17-13)12-8-10(15)6-7-11(12)9(3)19/h6-9,19H,4-5H2,1-3H3
InChIKeyLCMLNPJBWIXYRB-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.21
Rot. Bonds4

About 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol

1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol (PubChem CID 82970450) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
PubChem CID82970450
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
SMILESCCc1nc(CC)n(-c2cc(Br)ccc2C(C)O)n1
InChIInChI=1S/C14H18BrN3O/c1-4-13-16-14(5-2)18(17-13)12-8-10(15)6-7-11(12)9(3)19/h6-9,19H,4-5H2,1-3H3
InChIKeyLCMLNPJBWIXYRB-UHFFFAOYSA-N
XLogP3.21
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol (CID 82970450) is 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol is CCc1nc(CC)n(-c2cc(Br)ccc2C(C)O)n1.
What is the InChIKey of 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
The InChIKey is LCMLNPJBWIXYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-13-16-14(5-2)18(17-13)12-8-10(15)6-7-11(12)9(3)19/h6-9,19H,4-5H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol?
1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol has a molecular weight of 324.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol is sourced from PubChem (CID 82970450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).