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

C28H28ClN3O3S — CID 4002174

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H28ClN3O3S/c1-28(2,3)19-8-6-18(7-9-19)26-30-31-27(32(26)21-12-10-20(29)11-13-21)36-17-24(33)23-16-22(34-4)14-15-25(23)35-5/h6-16H,17H2,1-5H3
InChIKeyXKJJFCLRLYSTKI-UHFFFAOYSA-N
MW522.07 g/mol
LogP6.88
Rot. Bonds8

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

2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (PubChem CID 4002174) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
PubChem CID4002174
Molecular FormulaC28H28ClN3O3S
Molecular Weight522.07 g/mol
Exact Mass521.15
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H28ClN3O3S/c1-28(2,3)19-8-6-18(7-9-19)26-30-31-27(32(26)21-12-10-20(29)11-13-21)36-17-24(33)23-16-22(34-4)14-15-25(23)35-5/h6-16H,17H2,1-5H3
InChIKeyXKJJFCLRLYSTKI-UHFFFAOYSA-N
XLogP6.88
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2038592
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356
1-(2,5-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798565
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6884845
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3939375
1-[3-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2434119

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (CID 4002174) is 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is XKJJFCLRLYSTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-28(2,3)19-8-6-18(7-9-19)26-30-31-27(32(26)21-12-10-20(29)11-13-21)36-17-24(33)23-16-22(34-4)14-15-25(23)35-5/h6-16H,17H2,1-5H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 522.07 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 4002174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).