2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol

C13H16BrN3O — CID 114079226

IUPAC2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
SMILESCCC(O)(Cc1cn(C)nn1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-3-13(18,8-12-9-17(2)16-15-12)10-5-4-6-11(14)7-10/h4-7,9,18H,3,8H2,1-2H3
InChIKeyBXOBOYGSBDXFMQ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.42
Rot. Bonds4

About 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol

2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol (PubChem CID 114079226) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
PubChem CID114079226
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
SMILESCCC(O)(Cc1cn(C)nn1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-3-13(18,8-12-9-17(2)16-15-12)10-5-4-6-11(14)7-10/h4-7,9,18H,3,8H2,1-2H3
InChIKeyBXOBOYGSBDXFMQ-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(4-Bromophenyl)methyl]triazol-4-yl]cyclohexan-1-ol
CID 139220270
1-[1-[(4-Bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)
CID 139220274
[1-[(4-Bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)
CID 139220278
1-[1-[(4-Bromophenyl)methyl]triazol-4-yl]-1-phenylethanol
CID 139220298
[1-[(4-Bromophenyl)methyl]triazol-4-yl]-diphenylmethanol
CID 139220300
2-(3-Fluorophenyl)-1-(1-methyltriazol-4-yl)propan-2-ol
CID 107045702
1-(4-Fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045872
1-(2-Fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045887
1-(3-Fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045889
2-(1-Methyltriazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 107045891
1-(5-Bromo-2-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045922
1-(4-Bromo-2-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045926

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
The IUPAC name of 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol (CID 114079226) is 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol.
What is the SMILES notation for 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
The canonical SMILES for 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol is CCC(O)(Cc1cn(C)nn1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
The InChIKey is BXOBOYGSBDXFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-13(18,8-12-9-17(2)16-15-12)10-5-4-6-11(14)7-10/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol has a molecular weight of 310.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol is sourced from PubChem (CID 114079226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).