2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone

C27H26ClN3OS — CID 3887356

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
SMILESCc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H26ClN3OS/c1-18-9-15-21(16-10-18)31-25(19-11-13-20(14-12-19)27(2,3)4)29-30-26(31)33-17-24(32)22-7-5-6-8-23(22)28/h5-16H,17H2,1-4H3
InChIKeyANZJRTKEPCHJCB-UHFFFAOYSA-N
MW476.05 g/mol
LogP7.17
Rot. Bonds6

About 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone (PubChem CID 3887356) has the molecular formula C27H26ClN3OS and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
PubChem CID3887356
Molecular FormulaC27H26ClN3OS
Molecular Weight476.05 g/mol
Exact Mass475.15
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
SMILESCc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H26ClN3OS/c1-18-9-15-21(16-10-18)31-25(19-11-13-20(14-12-19)27(2,3)4)29-30-26(31)33-17-24(32)22-7-5-6-8-23(22)28/h5-16H,17H2,1-4H3
InChIKeyANZJRTKEPCHJCB-UHFFFAOYSA-N
XLogP7.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.05
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone with MolForge

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Related Compounds

1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3725690
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4002174
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2044539
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4663466
2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154535
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3547199
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone (CID 3887356) is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone is Cc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone?
The InChIKey is ANZJRTKEPCHJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3OS/c1-18-9-15-21(16-10-18)31-25(19-11-13-20(14-12-19)27(2,3)4)29-30-26(31)33-17-24(32)22-7-5-6-8-23(22)28/h5-16H,17H2,1-4H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone?
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone has a molecular weight of 476.05 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone is sourced from PubChem (CID 3887356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).