1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C20H20BrN3O2S — CID 17423623

IUPAC1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCOc1cccc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)n2C)c1
InChIInChI=1S/C20H20BrN3O2S/c1-24-19(15-5-3-6-17(13-15)26-2)22-23-20(24)27-12-4-7-18(25)14-8-10-16(21)11-9-14/h3,5-6,8-11,13H,4,7,12H2,1-2H3
InChIKeyVMRUPQKBKNGETF-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.01
Rot. Bonds8

About 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 17423623) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
PubChem CID17423623
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCOc1cccc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)n2C)c1
InChIInChI=1S/C20H20BrN3O2S/c1-24-19(15-5-3-6-17(13-15)26-2)22-23-20(24)27-12-4-7-18(25)14-8-10-16(21)11-9-14/h3,5-6,8-11,13H,4,7,12H2,1-2H3
InChIKeyVMRUPQKBKNGETF-UHFFFAOYSA-N
XLogP5.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301677
1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 60626117
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 7638166
1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 18078943
3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole
CID 47502217
N-(3-acetylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500681
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
N-(2,6-diethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730543
N-hydroxy-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]benzamide
CID 135357464
N-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500680

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 17423623) is 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1cccc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)n2C)c1.
What is the InChIKey of 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The InChIKey is VMRUPQKBKNGETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-24-19(15-5-3-6-17(13-15)26-2)22-23-20(24)27-12-4-7-18(25)14-8-10-16(21)11-9-14/h3,5-6,8-11,13H,4,7,12H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 446.37 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 17423623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).