1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione

C18H24BrN3O4S — CID 138516003

IUPAC1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione
SMILESCOc1cccc(C(=O)CC(=O)c2nc(Br)n(COCCS(C)(C)C)n2)c1
InChIInChI=1S/C18H24BrN3O4S/c1-25-14-7-5-6-13(10-14)15(23)11-16(24)17-20-18(19)22(21-17)12-26-8-9-27(2,3)4/h5-7,10H,8-9,11-12H2,1-4H3
InChIKeyRUPMYVVAKOMARL-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.17
Rot. Bonds10

About 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione

1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione (PubChem CID 138516003) has the molecular formula C18H24BrN3O4S and a molecular weight of 458.38 g/mol. Its IUPAC name is 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione
PubChem CID138516003
Molecular FormulaC18H24BrN3O4S
Molecular Weight458.38 g/mol
Exact Mass457.07
IUPAC Name1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione
SMILESCOc1cccc(C(=O)CC(=O)c2nc(Br)n(COCCS(C)(C)C)n2)c1
InChIInChI=1S/C18H24BrN3O4S/c1-25-14-7-5-6-13(10-14)15(23)11-16(24)17-20-18(19)22(21-17)12-26-8-9-27(2,3)4/h5-7,10H,8-9,11-12H2,1-4H3
InChIKeyRUPMYVVAKOMARL-UHFFFAOYSA-N
XLogP3.17
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842
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CID 114552675
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
6-methoxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
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2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
N-[2-(3-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 94317245
N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-methoxybenzamide
CID 86643870
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
CID 66233860
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione (CID 138516003) is 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione is COc1cccc(C(=O)CC(=O)c2nc(Br)n(COCCS(C)(C)C)n2)c1.
What is the InChIKey of 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione?
The InChIKey is RUPMYVVAKOMARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4S/c1-25-14-7-5-6-13(10-14)15(23)11-16(24)17-20-18(19)22(21-17)12-26-8-9-27(2,3)4/h5-7,10H,8-9,11-12H2,1-4H3.
What are the key properties of 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione?
1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione has a molecular weight of 458.38 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 138516003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).