1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one

C13H14BrN3O — CID 106464337

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)c2c(Br)nnn2C)cc1
InChIInChI=1S/C13H14BrN3O/c1-9-3-5-10(6-4-9)7-8-11(18)12-13(14)15-16-17(12)2/h3-6H,7-8H2,1-2H3
InChIKeyDUUYIJMBAMINNL-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.70
Rot. Bonds4

About 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one

1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one (PubChem CID 106464337) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
PubChem CID106464337
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)c2c(Br)nnn2C)cc1
InChIInChI=1S/C13H14BrN3O/c1-9-3-5-10(6-4-9)7-8-11(18)12-13(14)15-16-17(12)2/h3-6H,7-8H2,1-2H3
InChIKeyDUUYIJMBAMINNL-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464156
1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
CID 106464403
2-anilino-1-(5-bromo-3-methyltriazol-4-yl)ethanone
CID 106464076
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851
ethane;3-(4-methylphenyl)propanamide
CID 142510251
3-(4-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)propan-1-one
CID 112744711
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-(4-methylphenyl)dodecan-3-one
CID 105086419
2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone
CID 114685716
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 106464340

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one (CID 106464337) is 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)c2c(Br)nnn2C)cc1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one?
The InChIKey is DUUYIJMBAMINNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-3-5-10(6-4-9)7-8-11(18)12-13(14)15-16-17(12)2/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one?
1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one has a molecular weight of 308.18 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 106464337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).