1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol

C12H14BrN3O — CID 117167588

IUPAC1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cn(-c2cccc(Br)c2)nn1
InChIInChI=1S/C12H14BrN3O/c1-12(2,17)7-10-8-16(15-14-10)11-5-3-4-9(13)6-11/h3-6,8,17H,7H2,1-2H3
InChIKeyAQGGPDYLSCTZTD-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.34
Rot. Bonds3

About 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol

1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol (PubChem CID 117167588) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol
PubChem CID117167588
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cn(-c2cccc(Br)c2)nn1
InChIInChI=1S/C12H14BrN3O/c1-12(2,17)7-10-8-16(15-14-10)11-5-3-4-9(13)6-11/h3-6,8,17H,7H2,1-2H3
InChIKeyAQGGPDYLSCTZTD-UHFFFAOYSA-N
XLogP2.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-bromophenyl)triazol-4-yl]propan-2-ol
CID 117167563
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469
1-(3-bromophenyl)-4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazole
CID 162658624
N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
CID 131962780
4-(bromomethyl)-1-(3-ethoxyphenyl)triazole
CID 62399472
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-bromophenyl)triazole-4-carboxylate
CID 166193080
2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
CID 114079226
1-(3-bromophenyl)pyrazol-4-amine
CID 43542774
N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66204480
4-ethyl-1-(3-fluorophenyl)triazole
CID 144663333
N-(2-acetylphenyl)-1-(3-bromophenyl)triazole-4-carboxamide
CID 39090650
2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol (CID 117167588) is 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol is CC(C)(O)Cc1cn(-c2cccc(Br)c2)nn1.
What is the InChIKey of 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol?
The InChIKey is AQGGPDYLSCTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-12(2,17)7-10-8-16(15-14-10)11-5-3-4-9(13)6-11/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol?
1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol has a molecular weight of 296.17 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 117167588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).