2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol

C12H14BrN3O — CID 107579127

IUPAC2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol
SMILESCc1cc(Br)cc(-n2cc(C(C)(C)O)nn2)c1
InChIInChI=1S/C12H14BrN3O/c1-8-4-9(13)6-10(5-8)16-7-11(14-15-16)12(2,3)17/h4-7,17H,1-3H3
InChIKeySGYGFJWMPGUNKT-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.57
Rot. Bonds2

About 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol

2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol (PubChem CID 107579127) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol
PubChem CID107579127
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol
SMILESCc1cc(Br)cc(-n2cc(C(C)(C)O)nn2)c1
InChIInChI=1S/C12H14BrN3O/c1-8-4-9(13)6-10(5-8)16-7-11(14-15-16)12(2,3)17/h4-7,17H,1-3H3
InChIKeySGYGFJWMPGUNKT-UHFFFAOYSA-N
XLogP2.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-5-methylphenyl)triazole-4-carboxylic acid
CID 107584177
2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol
CID 71594875
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
tris[1-(4-bromophenyl)triazol-4-yl]methanol
CID 66849025
2-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-2-ol
CID 113461307
2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol
CID 78319203
2-[1-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]propan-2-ol
CID 1266388
4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
CID 107579551
1-[1-(3-bromophenyl)triazol-4-yl]-2-methylpropan-2-ol
CID 117167588
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
1-(4-bromophenyl)-4-(trifluoromethyl)triazole
CID 165447875
5'-[4-(2-hydroxypropan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 71583900

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol (CID 107579127) is 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol is Cc1cc(Br)cc(-n2cc(C(C)(C)O)nn2)c1.
What is the InChIKey of 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol?
The InChIKey is SGYGFJWMPGUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-4-9(13)6-10(5-8)16-7-11(14-15-16)12(2,3)17/h4-7,17H,1-3H3.
What are the key properties of 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol?
2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol has a molecular weight of 296.17 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol is sourced from PubChem (CID 107579127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).