4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one

C8H12BrN3O — CID 106463463

IUPAC4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
SMILESCC(=O)CC(C)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3O/c1-5(4-6(2)13)7-8(9)10-11-12(7)3/h5H,4H2,1-3H3
InChIKeyGQYPNWBGTOCFEZ-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.66
Rot. Bonds3

About 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one

4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one (PubChem CID 106463463) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
PubChem CID106463463
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
SMILESCC(=O)CC(C)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3O/c1-5(4-6(2)13)7-8(9)10-11-12(7)3/h5H,4H2,1-3H3
InChIKeyGQYPNWBGTOCFEZ-UHFFFAOYSA-N
XLogP1.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346
3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
CID 84803687
3-(5-bromo-3-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 106463919
methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
CID 106463370
1-(5-bromo-3-methyltriazol-4-yl)-2-methylsulfanylethanol
CID 106461816
1-(5-bromo-3-methyltriazol-4-yl)ethylhydrazine
CID 106465831
1-(5-bromo-3-methyltriazol-4-yl)-2-propylpentan-1-ol
CID 106465426
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
1-(5-bromo-3-methyltriazol-4-yl)hexan-1-ol
CID 106461231
1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol
CID 106462013
1-(5-bromo-3-methyltriazol-4-yl)-N,2-dimethylpropan-1-amine
CID 106462131
methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate
CID 106463363

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one?
The IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one (CID 106463463) is 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one.
What is the SMILES notation for 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one?
The canonical SMILES for 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one is CC(=O)CC(C)c1c(Br)nnn1C.
What is the InChIKey of 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one?
The InChIKey is GQYPNWBGTOCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-5(4-6(2)13)7-8(9)10-11-12(7)3/h5H,4H2,1-3H3.
What are the key properties of 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one?
4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one has a molecular weight of 246.11 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one is sourced from PubChem (CID 106463463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).