2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide

C29H32BrN3O2S — CID 44789028

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C29H31N3O2S.BrH/c1-20-11-16-25(21(2)17-20)26(33)19-35-28-31-30-27(32(28)23-9-7-6-8-10-23)18-34-24-14-12-22(13-15-24)29(3,4)5;/h6-17H,18-19H2,1-5H3;1H
InChIKeyUBVMASMAZHCNLM-UHFFFAOYSA-N
MW566.57 g/mol
LogP7.31
Rot. Bonds8

About 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide

2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide (PubChem CID 44789028) has the molecular formula C29H32BrN3O2S and a molecular weight of 566.57 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide
PubChem CID44789028
Molecular FormulaC29H32BrN3O2S
Molecular Weight566.57 g/mol
Exact Mass565.14
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C29H31N3O2S.BrH/c1-20-11-16-25(21(2)17-20)26(33)19-35-28-31-30-27(32(28)23-9-7-6-8-10-23)18-34-24-14-12-22(13-15-24)29(3,4)5;/h6-17H,18-19H2,1-5H3;1H
InChIKeyUBVMASMAZHCNLM-UHFFFAOYSA-N
XLogP7.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
CID 44789026
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 3857302
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5113980
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 34883025
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3397453
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 45135318
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167231
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide (CID 44789028) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide is Br.Cc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c(C)c1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide?
The InChIKey is UBVMASMAZHCNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S.BrH/c1-20-11-16-25(21(2)17-20)26(33)19-35-28-31-30-27(32(28)23-9-7-6-8-10-23)18-34-24-14-12-22(13-15-24)29(3,4)5;/h6-17H,18-19H2,1-5H3;1H.
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide?
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide has a molecular weight of 566.57 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 44789028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).