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

C27H28BrN3O2S — CID 44789026

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
SMILESBr.CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H27N3O2S.BrH/c1-27(2,3)21-14-16-23(17-15-21)32-18-25-28-29-26(30(25)22-12-8-5-9-13-22)33-19-24(31)20-10-6-4-7-11-20;/h4-17H,18-19H2,1-3H3;1H
InChIKeyBJVPVUTVOWIMEK-UHFFFAOYSA-N
MW538.51 g/mol
LogP6.70
Rot. Bonds8

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

2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide (PubChem CID 44789026) has the molecular formula C27H28BrN3O2S and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
PubChem CID44789026
Molecular FormulaC27H28BrN3O2S
Molecular Weight538.51 g/mol
Exact Mass537.11
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
SMILESBr.CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H27N3O2S.BrH/c1-27(2,3)21-14-16-23(17-15-21)32-18-25-28-29-26(30(25)22-12-8-5-9-13-22)33-19-24(31)20-10-6-4-7-11-20;/h4-17H,18-19H2,1-3H3;1H
InChIKeyBJVPVUTVOWIMEK-UHFFFAOYSA-N
XLogP6.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide with MolForge

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Related Compounds

2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide
CID 44789028
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 3857302
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5113980
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
N-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124600445
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124600676
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-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1281681
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978

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-phenylethanone;hydrobromide?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide (CID 44789026) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide is Br.CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide?
The InChIKey is BJVPVUTVOWIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S.BrH/c1-27(2,3)21-14-16-23(17-15-21)32-18-25-28-29-26(30(25)22-12-8-5-9-13-22)33-19-24(31)20-10-6-4-7-11-20;/h4-17H,18-19H2,1-3H3;1H.
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide?
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide has a molecular weight of 538.51 g/mol, XLogP of 6.70, 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-phenylethanone;hydrobromide is sourced from PubChem (CID 44789026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).