2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol

C13H16BrN3O — CID 114686324

IUPAC2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol
SMILESCCCn1nncc1C(O)Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-2-6-17-12(9-15-16-17)13(18)8-10-4-3-5-11(14)7-10/h3-5,7,9,13,18H,2,6,8H2,1H3
InChIKeyDZBVECVIZRARLZ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.73
Rot. Bonds5

About 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol

2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol (PubChem CID 114686324) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol
PubChem CID114686324
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol
SMILESCCCn1nncc1C(O)Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-2-6-17-12(9-15-16-17)13(18)8-10-4-3-5-11(14)7-10/h3-5,7,9,13,18H,2,6,8H2,1H3
InChIKeyDZBVECVIZRARLZ-UHFFFAOYSA-N
XLogP2.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylphenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686393
(2,4-dibromophenyl)-(3-propyltriazol-4-yl)methanol
CID 114019485
1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687111
2-(2-fluorophenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686351
2-(2-methoxyphenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686339
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688248
(4-bromo-3-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114685279
(2-bromo-3-fluorophenyl)-(3-propyltriazol-4-yl)methanol
CID 115834049
2-(3-methoxyphenyl)-1-(3-propyltriazol-4-yl)ethanamine
CID 114687287
[2-(3-bromophenyl)-1-(2-propylpyrazol-3-yl)ethyl]hydrazine
CID 105202686
2-methoxy-1-(3-propyltriazol-4-yl)ethanol
CID 114686354
1-(3-propyltriazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 114688165

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol?
The IUPAC name of 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol (CID 114686324) is 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol.
What is the SMILES notation for 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol?
The canonical SMILES for 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol is CCCn1nncc1C(O)Cc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol?
The InChIKey is DZBVECVIZRARLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-6-17-12(9-15-16-17)13(18)8-10-4-3-5-11(14)7-10/h3-5,7,9,13,18H,2,6,8H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol?
2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol has a molecular weight of 310.19 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol is sourced from PubChem (CID 114686324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).